General
Preferred name
I-BRD9
Synonyms
GSK602 ()
CS-5587 ()
I-BRD9 (GSK602) ()
P&D ID
PD000002
CAS
1714146-59-4
Tags
available
probe
drug candidate
Drug indication
Discovery agent
Probe info
Probe type
calculated probe
experimental probe
Probe sources
Bromodomains chemical toolbox
Chemical Probes.org
High-quality chemical probes
SGC Probes
Tool Compound Set
Probe targets
[[ compound.targets[t].gene_name ]]
Probe control
Probe control not defined
Orthogonal probes
7
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
This structure was drawn from the Structural Genomics Consortium's chemical probe page for I-BRD9 . I-BRD9 is the first selective tool compound which will be useful in resolving the biological function of bromodomain containing 9 (BRD9) . This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
(GtoPdb)
COMMENT
I-BRD9 shows >50-500 fold selectivity vs. various targets such as BET and other relevant bromo-domains. Aug 12 2016 - 5:46pm; The I-BRD9 small molecule is a selective BRD9 inhibitor (binding activity by TR-FRET assay with pIC50 = 7.3, NanoBRET pIC50 = 6.8) identified through structure-based design. This compound is selective for BRD9 over BRD7 (200-fold), over the BET family > 700-fold, and >70-fold against a panel of 34 bromodomains. This compound is soluble and permeable: ChromLogD (pH7.4) = 3.7, aqueous solubility (CLND) = 359 μM, and artificial membrane permeability = 210 nm/s. The selectivity over BRD7 has allowed scientists to explore the phenotypic effects of inhibiting BRD9. Aug 19 2016 - 2:34pm; I-BRD9 is a potent inhibitor of BRD9 (pIC50 = 7.3, IC50 = 50 nM) with >700-fold selectivity over the BET family, 200-fold selectivity over BRD7, 100-fold selectivity over BRD4 BD1 (pIC50 = 5.3, IC50 = 11 nM) and >70-fold selectivity over all other bromodomains. It is active in a cellular BRD9 NanoBRET assay (pIC50 = 6.8, IC50 = 158 nM). The binding mode of I-BRD9 to BRD9 is determined by X-ray crystallography. Sep 12 2016 - 6:41pm
MOA
Antagonist
(Chemical Probes.org)
DESCRIPTION
Potent and selective BRD9 inhibitor
(Tocriscreen Plus)
DESCRIPTION
mSTING agonist; induces antitumor immunological responses
(Tocris Bioactive Compound Library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
20
Bromodomains chemical toolbox
Cayman Chemical Bioactives
Chemical Probes.org
CZ-OPENSCREEN Bioactive Library
Drug Repurposing Hub
DrugMAP
EU-OPENSCREEN Bioactive Compound Library
EUbOPEN Chemogenomics Library
Guide to Pharmacology
High-quality chemical probes
Mcule NIBR MoA Box Subset
MedChem Express Bioactive Compound Library
Novartis Chemogenetic Library (NIBR MoA Box)
Selleckchem Bioactive Compound Library
SGC Probes
TargetMol Bioactive Compound Library
Tocris Bioactive Compound Library
Tocriscreen Plus
Tool Compound Set
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
15
Molecular Weight
497.11
Hydrogen Bond Acceptors
6
Hydrogen Bond Donors
2
Rotatable Bonds
4
Ring Count
4
Aromatic Ring Count
3
cLogP
4.26
TPSA
92.02
Fraction CSP3
0.36
Chiral centers
0.0
Largest ring
6.0
QED
0.42
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target Type
Cell Biology
Target
Bromodomain-containing protein 9
BRD9
Epigenetic Reader Domain
Pathway
Chromatin/Epigenetic
Primary Target
Bromodomains
MOA
Inhibitor
BRD9 inhibitor
Bromodomain inhibitor
Member status
member
Target class
Epigenetics
Epigenetic
Orthogonal probe
dBRD9
Target subclass
Bromodomain
Recommended Cell Concentration
1 µM
Source data
