General
Preferred name
BAY-598
Synonyms
BAY 598 ()
GTPL8953 ()
(S)-BAY 598 ()
P&D ID
PD000010
CAS
1906919-67-2
Tags
available
probe
drug candidate
Drug indication
Discovery agent
Probe info
Probe type
calculated probe
experimental probe
P&D approved
Probe selectivity
protein-selective
Probe sources
Chemical Probes.org
High-quality chemical probes
Protein methyltransferases chemical toolbox
SGC Probes
Tool Compound Set
Probe targets
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
MOA protein-substrate competitive inhibitor;SAM uncompetitive inhibitor
COMMENT This is a potent, selective probe suitable for cellular studies with on-target activity expected between 50-1000 nM. If used above 5000 nM, there is a potential for SMYD3 inhibition (unconfirmed). The probe is also suitable for use in vivo in human tumour xenografts in mice with on-target activity expected between 30-100 mg/kg (oral dosing). Full mouse PK, plasma protein binding, and free drug PK-PD relationships in mouse models have not yet been reported.  I recommend that the user determine free-drug exposure if dosing above 100 mg/kg (orally) to relate to pharmacology profile. Over the short term (48 h), the compound is chemically stable in standard conditions; racemisation has been observed in basic forcing conditions. Jun 12 2016 - 3:04am; In KYSE-150 cells, BAY-598 reduces p53K370me (relative to p53K370) with IC50 = 50 nM. Use BAY-598 in parallel with its control compound BAY-369 in cell assays. Jun 12 2016 - 3:05am
DESCRIPTION BAY-598 is selective small molecule inhibitor of SMYD2 with an IC50 of 27 nM[1][2].
PRICE 146
DESCRIPTION BAY-598 is an inhibitor of the lysine methyltransferase SMYD2 . Developed in a collaboration between Bayer and the Structural Genomics Consortium (SGC), the compound is available from the SGC's epigenetic probes set. (GtoPdb)
MOA Inhibitor (Chemical Probes.org)
DESCRIPTION BAY 598 is a potent and selective competitive inhibitor of SMYD2 lysine methyltransferase, IC50 values are 27 and 58 nM for biochemical and cellular activity assays, respectively. (TargetMol Bioactive Compound Library)
DESCRIPTION Potent and selective PDGFR inhibitor (Tocris Bioactive Compound Library)
Cell lines
1
Organisms
0
Compound Sets
17
Axon Medchem Screening Library
2635
Cayman Chemical Bioactives
18238
Chemical Probes.org
bay-598
CZ-OPENSCREEN Bioactive Library
DrugMAP
DMWH19X
EU-OPENSCREEN Bioactive Compound Library
EOS101152
EUbOPEN Chemogenomics Library
EUB0000220
Guide to Pharmacology
8953
High-quality chemical probes
PD000010
Mcule NIBR MoA Box Subset
MCULE-6069891210
MedChem Express Bioactive Compound Library
HY-19546
Novartis Chemogenetic Library (NIBR MoA Box)
Protein methyltransferases chemical toolbox
SGC Probes
BAY-598
TargetMol Bioactive Compound Library
T7403
Tocris Bioactive Compound Library
5991
Tool Compound Set
External IDs
20
Properties
(calculated by RDKit )
Molecular Weight
524.09
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
2
Rotatable Bonds
7
Ring Count
3
Aromatic Ring Count
2
cLogP
3.77
TPSA
113.55
Fraction CSP3
0.27
Chiral centers
1.0
Largest ring
6.0
QED
0.32
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
N-lysine methyltransferase SMYD2
Histone methyltransferase
SMYD2
Primary Target
Other Lysine Methyltransferases
MOA
Inhibitor
SMYD2 inhibitor
Member status
member
Orthogonal probe
LLY-507
Target class
Epigenetics
Epigenetic
Pathway
Chromatin/Epigenetic
Protein Family
Histone Methyltransferase
Target subclass
Protein methyltransferase
Control
canSAR543398
Recommended Cell Concentration
1 uM
Source data