General
Preferred name
URSOLIC ACID
Synonyms
Malol ()
Urson ()
Prunol ()
NSC 167406 ()
NSC-4060 ()
Urosolic acid ()
Ursolic acid (Malol) ()
NSC 167406, NSC-4060, Prunol, Urson, Malol ()
Micromerol ()
NSC-167406 ()
P&D ID
PD012044
CAS
209545-05-1
77-52-1
Tags
available
probe
nuisance
drug candidate
Drug indication
Metabolic syndrome x
Drug Status
experimental
investigational
Max Phase
2.0
Probe info
Probe type
calculated probe
Probe targets
RELA
Probe control
Probe control available, exact structure not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
URSOLIC ACID
RELA
nuisance
RO5
MW
456.36
HBA
2
HBD
2
RB
1
LOGP
7.09
79
13
1
35
30
Probe scores
P&D probe-likeness score
20%
0%
0%
0%
10%
0%
0%
30%
P&D probe-likeness RELA
73%
Probe Miner Score RELA
Structure formats
SMILES
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
InChIkey
WCGUUGGRBIKTOS-GPOJBZKASA-N
MOL
URSOLIC ACID RDKit 2D 33 37 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 18 17 1 1 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 1 29 30 1 0 30 31 1 0 31 32 1 1 33 15 1 6 33 2 1 0 33 7 1 0 31 13 1 0 31 18 1 0 28 19 1 0 M END > <ID> PD012044 > <Name> URSOLIC ACID
Protein targets
35
7.51
RELA Transcription factor p65 BIOCHEM 3.2x
26
1
7
Liver carboxylesterase 1
4
1
6.8
RECQL ATP-dependent DNA helicase Q1
0
1
6.38
ELANE Neutrophil elastase inhibitor
8
1
6.17
6.43
RORC Nuclear receptor ROR-gamma CELL-BASED 3.9x
3
4
5.84
GPBAR1 G-protein coupled bile acid receptor 1
2
1
5.75
SKA Streptokinase A
0
1
5.72
HSD11B1 11-beta-hydroxysteroid dehydrogenase 1
2
1
5.64
Acidic phospholipase A2 EC-I
0
1
5.6
Basic phospholipase A2 PLA-A
0
1
5.59
SENP1 Sentrin-specific protease 1
2
3
5.54
Basic phospholipase A2 1
0
1
5.49
AKR1B10 Aldo-keto reductase family 1 member B10
1
1
5.48
PTPN2 Tyrosine-protein phosphatase non-receptor type 2
4
3
5.44
4.52
PTPN1 Tyrosine-protein phosphatase non-receptor type 1
9
43
5.42
PTPRF Receptor-type tyrosine-protein phosphatase F
3
1
5.16
USP7 Ubiquitin carboxyl-terminal hydrolase 7
8
2
5.1
PROTEASE Protease
0
1
5.05
PYGM Glycogen phosphorylase, muscle form
1
3
5.05
ACP1 Low molecular weight phosphotyrosine protein phosphatase
0
1
4.94
SLCO1B3 Solute carrier organic anion transporter family member 1B3
5
1
4.8
SLCO1B1 Solute carrier organic anion transporter family member 1B1
5
1
4.74
CTSD Cathepsin D
6
1
4.73
POLB DNA polymerase beta
7
2
4.65
AMY2 Pancreatic alpha-amylase
2
1
4.59
PTPN6 Tyrosine-protein phosphatase non-receptor type 6
21
1
4.58
USP47 Ubiquitin carboxyl-terminal hydrolase 47
1
1
4.56
FASN Fatty acid synthase
5
1
4.55
KMT2A,MEN1 Menin/Histone-lysine N-methyltransferase MLL
0
1
4.5
CYP19A1 Aromatase
3
1
4.39
AKR1B1 Aldo-keto reductase family 1 member B1
2
1
4.38
PPARA Peroxisome proliferator-activated receptor alpha
13
1
4.33
CETP Cholesteryl ester transfer protein
3
1
4.33
HA Hemagglutinin
11
1
4.07
PTGS2 Prostaglandin G/H synthase 2
9
1
Target pathways
143
Abasic sugar-phosphate removal via the single-nucleotide replacement pathway
POLB
Activation of gene expression by SREBF (SREBP)
FASN
PPARA
Activation of Matrix Metalloproteinases
ELANE
Activation of NF-kappaB in B cells
RELA
Antigen activates B Cell Receptor (BCR) leading to generation of second messengers
PTPN6
Antimicrobial peptides
ELANE
APEX1-Independent Resolution of AP Sites via the Single Nucleotide Replacement Pathway
POLB
Aspirin ADME
Assembly of Viral Components at the Budding Site
HA
Atorvastatin ADME
SLCO1B1
SLCO1B3
Biosynthesis of DHA-derived SPMs
PTGS2
Biosynthesis of DPAn-3 SPMs
PTGS2
Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives
PTGS2
Biosynthesis of EPA-derived SPMs
PTGS2
BMAL1:CLOCK,NPAS2 activates circadian gene expression
PPARA
HA
CD209 (DC-SIGN) signaling
RELA
CD22 mediated BCR regulation
PTPN6
ChREBP activates metabolic gene expression
FASN
Circadian Clock
PPARA
Class A/1 (Rhodopsin-like receptors)
GPBAR1
CLEC7A (Dectin-1) signaling
RELA
CLEC7A/inflammasome pathway
RELA
Co-inhibition by BTLA
PTPN6
Co-inhibition by PD-1
PTPN6
Collagen degradation
CTSD
ELANE
Cytoprotection by HMOX1
PPARA
Dectin-1 mediated noncanonical NF-kB signaling
RELA
Defective CYP19A1 causes AEXS
CYP19A1
Defective SLCO1B1 causes hyperbilirubinemia, Rotor type (HBLRR)
SLCO1B1
Defective SLCO1B3 causes hyperbilirubinemia, Rotor type (HBLRR)
SLCO1B3
Degradation of the extracellular matrix
ELANE
Developmental Lineage of Pancreatic Acinar Cells
AMY2
DEx/H-box helicases activate type I IFN and inflammatory cytokines production
RELA
Digestion of dietary carbohydrate
AMY2
Downstream TCR signaling
RELA
Dual incision in TC-NER
USP7
Endogenous sterols
CYP19A1
Entry of Influenza Virion into Host Cell via Endocytosis
HA
Estrogen biosynthesis
CYP19A1
Estrogen-dependent gene expression
CTSD
Expression of NOTCH2NL genes
ELANE
Fatty acyl-CoA biosynthesis
FASN
FCERI mediated NF-kB activation
RELA
Formation of TC-NER Pre-Incision Complex
USP7
Fructose biosynthesis
AKR1B1
Fusion of the Influenza Virion to the Host Cell Endosome
HA
G alpha (s) signalling events
GPBAR1
Gap-filling DNA repair synthesis and ligation in TC-NER
USP7
Glucocorticoid biosynthesis
HSD11B1
Glycogen breakdown (glycogenolysis)
PYGM
GPVI-mediated activation cascade
PTPN6
Growth hormone receptor signaling
PTPN1
PTPN6
HDL remodeling
CETP
Heme degradation
SLCO1B1
SLCO1B3
Heme signaling
PPARA
IkBA variant leads to EDA-ID
RELA
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
HA
Influenza Infection
HA
Insulin receptor recycling
PTPRF
PTPN1
CTSD
Integrin signaling
PTPN1
Interferon alpha/beta signaling
PTPN6
Interferon gamma signaling
PTPN6
Interleukin receptor SHC signaling
PTPN6
Interleukin-1 processing
RELA
Interleukin-1 signaling
RELA
Interleukin-10 signaling
PTGS2
Interleukin-3, Interleukin-5 and GM-CSF signaling
PTPN6
Interleukin-37 signaling
PTPN2
PTPN6
Interleukin-4 and Interleukin-13 signaling
RORC
PTGS2
LDL remodeling
CETP
MECP2 regulates neuronal receptors and channels
PTPN1
Metabolism of Angiotensinogen to Angiotensins
CTSD
MHC class II antigen presentation
CTSD
Negative regulation of MET activity
PTPN1
PTPN2
Neutrophil degranulation
PTPN6
CTSD
ELANE
NF-kB is activated and signals survival
RELA
Nicotinamide salvaging
PTGS2
NR1H2 & NR1H3 regulate gene expression linked to lipogenesis
FASN
NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux
CETP
Nuclear events stimulated by ALK signaling in cancer
PTPN6
Nuclear Receptor transcription pathway
RORC
PPARA
Packaging of Eight RNA Segments
HA
PCNA-Dependent Long Patch Base Excision Repair
POLB
PECAM1 interactions
PTPN6
Phase I - Functionalization of compounds
Physiological factors
PKMTs methylate histone lysines
RELA
PKR-mediated signaling
PTPN2
Platelet sensitization by LDL
PTPN6
POLB-Dependent Long Patch Base Excision Repair
POLB
PPARA activates gene expression
PPARA
Prednisone ADME
HSD11B1
Pregnenolone biosynthesis
AKR1B1
PTK6 Down-Regulation
PTPN1
Purinergic signaling in leishmaniasis infection
RELA
Pyroptosis
ELANE
Receptor-type tyrosine-protein phosphatases
PTPRF
Recycling of bile acids and salts
SLCO1B1
SLCO1B3
Regulated proteolysis of p75NTR
RELA
Regulation of Complement cascade
ELANE
Regulation of IFNA/IFNB signaling
PTPN1
PTPN6
Regulation of IFNG signaling
PTPN1
PTPN2
PTPN6
Regulation of KIT signaling
PTPN6
Regulation of lipid metabolism by PPARalpha
PPARA
Regulation of NFE2L2 gene expression
RELA
Regulation of PTEN localization
USP7
Regulation of TP53 Degradation
USP7
HA
Resolution of AP sites via the multiple-nucleotide patch replacement pathway
POLB
Resolution of AP sites via the single-nucleotide replacement pathway
POLB
Retinoid metabolism and transport
AKR1B10
RHOF GTPase cycle
SENP1
RIP-mediated NFkB activation via ZBP1
RELA
RORA activates gene expression
PPARA
RUNX3 Regulates Immune Response and Cell Migration
RORC
SARS-CoV-1 activates/modulates innate immune responses
RELA
SARS-CoV-2 activates/modulates innate and adaptive immune responses
PTPN6
Senescence-Associated Secretory Phenotype (SASP)
RELA
Signal regulatory protein family interactions
PTPN6
Signaling by ALK
PTPN6
SUMO is proteolytically processed
SENP1
SUMOylation of immune response proteins
RELA
SUMOylation of intracellular receptors
PPARA
Synaptic adhesion-like molecules
PTPRF
Synthesis of 15-eicosatetraenoic acid derivatives
PTGS2
Synthesis of active ubiquitin: roles of E1 and E2 enzymes
USP7
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
PTGS2
TAK1-dependent IKK and NF-kappa-B activation
RELA
The NLRP3 inflammasome
RELA
TRAF6 mediated NF-kB activation
RELA
Transcription-Coupled Nucleotide Excision Repair (TC-NER)
USP7
Transcriptional activation of mitochondrial biogenesis
PPARA
Transcriptional Regulation by VENTX
RELA
Transcriptional regulation of brown and beige adipocyte differentiation by EBF2
PPARA
Transcriptional regulation of white adipocyte differentiation
RELA
PPARA
Transport of HA trimer, NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus
HA
Transport of organic anions
SLCO1B1
SLCO1B3
Turbulent (oscillatory, disturbed) flow shear stress activates signaling by PIEZO1 and integrins in endothelial cells
PTPN1
RELA
Ub-specific processing proteases
POLB
USP7
USP47
Uncoating of the Influenza Virion
HA
Viral mRNA Translation
HA
Vitamin B5 (pantothenate) metabolism
FASN
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2013 Protein tyrosine phosphatase 1B (PTP1B) inhibitors from Morinda citrifolia (Noni) and their insulin mimetic activity.
Nguyen PH; Yang JL et al.
2013 Synthesis and biological evaluation of ursolic acid-triazolyl derivatives as potential anti-cancer agents.
Rashid S, Dar BA et al. Eur. J. Med. Chem.
2013 Inhibition of Cathepsin D protease activity by Punica granatum fruit peel extracts, isolates, and semisynthetic analogs
Chaturvedi AK, Luqman S et al. Med Chem Res
2013 Structure-based identification of OATP1B1/3 inhibitors.
De Bruyn T, van Westen GJ et al. Mol. Pharmacol.
2013 Synthetic modulators of the retinoic acid receptor-related orphan receptors
Kamenecka TM, Lyda B et al. MedChemComm
2013 Synthesis, antielastase, antioxidant and radical scavenging activities of 4-(aza substituted) methylene substituted dihydroxy coumarines.
Sokmen BB; Aydin G et al.
2012 Rhododendric acid A, a new ursane-type PTP1B inhibitor from the endangered plant Rhododendron brachycarpum G. Don.
Choi YH, Zhou W et al. Bioorg. Med. Chem. Lett.
2012 New prenylated isoflavonoids as protein tyrosine phosphatase 1B (PTP1B) inhibitors from Erythrina addisoniae.
Nguyen PH; Sharma G et al.
2012 New diterpene furanoids from the Antarctic lichen Huea sp.
Cui Y; Yim JH et al.
2012 2-D QSAR studies of steroidal natural products oleanic acid and their semisynthetic derivatives as potent protein tyrosine phosphatase 1B inhibitors
Joshi P, Tanwar O et al. Med Chem Res
2012 Inhibitory constituents of Nardostachys chinensis on nitric oxide production in RAW 264.7 macrophages.
Hwang JS, Lee SA et al. Bioorg. Med. Chem. Lett.
2012 Synthesis of novel ursolic acid heterocyclic derivatives with improved abilities of antiproliferation and induction of p53, p21waf1 and NOXA in pancreatic cancer cells.
Leal AS, Wang R et al. Bioorg. Med. Chem.
2012 Synthesis and evaluation of ursolic acid derivatives as potent cytotoxic agents.
Bai KK, Yu Z et al. Bioorg. Med. Chem. Lett.
2012 Synthesis and cytotoxicity of novel ursolic acid derivatives containing an acyl piperazine moiety.
Liu MC, Yang SJ et al. Eur. J. Med. Chem.
2011 Design, synthesis, and evaluation of bromo-retrochalcone derivatives as protein tyrosine phosphatase 1B inhibitors.
Liu Z; Lee W et al.
2011 New 5-deoxyflavonoids and their inhibitory effects on protein tyrosine phosphatase 1B (PTP1B) activity.
Nguyen PH; Dao TT et al.
2011 Synthesis and biological evaluation of (±)-3-(2-(2-fluorobenzyloxy) naphthalen-6-yl)-2-aminopropanoic acid derivatives as novel PTP1B inhibitors.
Sun LP; Shen Q et al.
2011 Antidiabetic activity of some pentacyclic acid triterpenoids, role of PTP-1B: in vitro, in silico, and in vivo approaches.
Ramirez-Espinosa JJ, Rios MY et al. Eur. J. Med. Chem.
2011 Identification of pentacyclic triterpenes derivatives as potent inhibitors against glycogen phosphorylase based on 3D-QSAR studies.
Liang Z, Zhang L et al. Eur. J. Med. Chem.
2011 In vitro and in vivo anticancer activity evaluation of ursolic acid derivatives.
Shao JW, Dai YC et al. Eur. J. Med. Chem.
2011 Synthesis of [3-acetoxy-urs-12-en-28-oyl]-1-monoglyceride and investigation on its anti tumor effects against BGC-823.
Bai KK, Chen FL et al. Bioorg. Med. Chem.
2011 Ursolic acid is a PPAR-α agonist that regulates hepatic lipid metabolism.
Jia Y; Bhuiyan MJ et al.
2011 The lipogenesis pathway as a cancer target.
Abramson HN. J. Med. Chem.
2011 Selective inhibition of the tumor marker aldo-keto reductase family member 1B10 by oleanolic acid.
Takemura M, Endo S et al. J. Nat. Prod.
2010 Structure-activity relationship study of betulinic acid, a novel and selective TGR5 agonist, and its synthetic derivatives: potential impact in diabetes.
Genet C, Strehle A et al. J. Med. Chem.
2010 11beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches.
Rollinger JM, Kratschmar DV et al. Bioorg. Med. Chem.
2010 Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.
Prado-Prado FJ, García-Mera X et al. Bioorg. Med. Chem.
2009 Protein tyrosine phosphatase 1B inhibitory effects of depsidone and pseudodepsidone metabolites from the Antarctic lichen Stereocaulon alpinum.
Seo C; Sohn JH et al.
2009 Protein tyrosine phosphatase 1B inhibitors isolated from Morus bombycis.
Hoang DM; Ngoc TM et al.
2009 Inhibitory effect of chalcones and their derivatives from Glycyrrhiza inflata on protein tyrosine phosphatase 1B.
Yoon G; Lee W et al.
2009 Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica.
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2009 Isolation of the protein tyrosine phosphatase 1B inhibitory metabolite from the marine-derived fungus Cosmospora sp. SF-5060.
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2009 Synthesis of 3-deoxypentacyclic triterpene derivatives as inhibitors of glycogen phosphorylase.
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2009 The synthesis of ursolic acid derivatives with cytotoxic activity and the investigation of their preliminary mechanism of action.
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2009 Discovery of novel Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase inhibitors.
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2009 Novel 3alpha-methoxyserrat-14-en-21beta-ol (PJ-1) and 3beta-methoxyserrat-14-en-21beta-ol (PJ-2)-curcumin, kojic acid, quercetin, and baicalein conjugates as HIV agents.
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2008 Triterpenoids from the leaves of Diospyros kaki (persimmon) and their inhibitory effects on protein tyrosine phosphatase 1B.
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2008 Flavanones from the stem bark of Erythrina abyssinica.
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2008 Oleanolic acid and its derivatives: new inhibitor of protein tyrosine phosphatase 1B with cellular activities.
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2008 Pharmacomodulation on the 3-acetylursolic acid skeleton: Design, synthesis, and biological evaluation of novel N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-3-O-acetylursolamide derivatives as antimalarial agents.
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2008 Evaluation of ursolic acid isolated from Ilex paraguariensis and derivatives on aromatase inhibition.
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2008 Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies.
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2007 Isoprenylated flavonoids from the stem bark of Erythrina abyssinica.
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2007 Antitrypanosomal activity of triterpenoids and sterols from the leaves of Strychnos spinosa and related compounds.
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2006 Protein tyrosine phosphatase-1B inhibitory activity of isoprenylated flavonoids isolated from Erythrina mildbraedii.
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2005 Three new triterpenes from Nerium oleander and biological activity of the isolated compounds.
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2004 New 3-O-acyl betulinic acids from Strychnos vanprukii Craib.
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2004 A new ursane triterpene from Monochaetum vulcanicum that inhibits DNA polymerase beta lyase.
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2004 Lanostanoid triterpenes from Laetiporus sulphureus and apoptosis induction on HL-60 human myeloid leukemia cells.
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2002 Screening of ubiquitous plant constituents for COX-2 inhibition with a scintillation proximity based assay.
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2002 Differentiation- and apoptosis-inducing activities by pentacyclic triterpenes on a mouse melanoma cell line.
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PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ] AID 2597
Ghrelin o-acyltransferase inhibitors
PATENT: US-20170056373-A1
Cell lines
46
5.51
B16
5.38
NCI-N87
5.36
H9
5.07
CAPAN-1
5.05
L02
5.04
THP-1
5.02
HL-60
5.01
Z-138
4.99
K562
4.98
MIA PaCa-2
4.97
HT-29
4.95
MDA-MB-231
4.94
Lu1
4.93
A2780
4.9
MCF7
4.9
ASPC1
4.88
J774
4.87
8505C
4.86
RAW264.7
4.85
FaDu
4.84
HepG2
4.83
518A2
4.81
A549
4.79
NCI-H460
4.75
HCT-116
4.75
T-24
4.73
NIH3T3
4.7
B16-F10
4.69
AGS
4.65
PC-3
4.64
BGC-823
4.63
Lewis lung carcinoma cell line
4.62
Hep 3B2
4.56
MGC-803
4.54
Bcap37
4.51
A-375
4.5
KB
4.48
HeLa
4.42
K562/Adr
4.41
HMEC
4.36
4T1
4.32
LN-229
4.26
SH-SY5Y
4.24
PANC-1
4.19
Bel-7402
4.03
WI-38 VA13
Organisms
11
8
Human immunodeficiency virus 1
6.06
Streptococcus
6.02
Streptococcus sp. 'group A'
5.66
Trypanosoma brucei brucei
5.4
Trypanosoma cruzi
5.4
Trypanosoma brucei
5.23
Toxoplasma gondii
4.45
Trichomonas vaginalis
4.3
Caenorhabditis elegans
4.28
Plasmodium falciparum
4.26
Ovis aries
Compound Sets
13
AdooQ Bioactive Compound Library
Cayman Chemical Bioactives
ChEMBL Drugs
Drug Repurposing Hub
DrugBank
DrugMAP
LSP-MoA library (Laboratory of Systems Pharmacology)
MedChem Express Bioactive Compound Library
Nuisance compounds in cellular assays
Probe Miner (suitable probes)
ReFrame library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
Available from
7
AdooQ Bioactive Compound Library
Cayman Chemical Bioactives
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
Properties
(calculated by RDKit )
Molecular Weight
456.36
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
5
Aromatic Ring Count
0
cLogP
7.09
TPSA
57.53
Fraction CSP3
0.9
Chiral centers
10.0
Largest ring
6.0
QED
0.41
Structural alerts
1
Nonspecific/NOS
IMP
Nuisance compounds
Custom attributes
(extracted from source data)
Pathway
Autophagy
Metabolic Enzyme/Protease
Target
HSD11B1, PLA2G1B, PTPN1, PYGM
Endogenous Metabolite
MOA
ATPase inhibitor, NFkB pathway inhibitor, STAT inhibitor
Source data