molibresib   Click here for help

GtoPdb Ligand ID: 7033

Synonyms: CS-0717 | GSK 525762A | GSK-525762 | GSK525762 | I-BET-762 | I-BET762
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: I-BET compounds such as molibresib are acetyl histone mimetics.

According to GSK's pipeline web resource they have terminated development of molibresib in cancer, as their emerging data did not support progression.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

molibresib is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 80.88
Molecular weight 423.15
XLogP 5.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CCNC(=O)CC1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC
Isomeric SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC
InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChI Key AAAQFGUYHFJNHI-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
International Nonproprietary Names Click here for help
INN number INN
10533 molibresib
Synonyms Click here for help
CS-0717 | GSK 525762A | GSK-525762 | GSK525762 | I-BET-762 | I-BET762
Database Links Click here for help
CAS Registry No. 1260907-17-2
ChEMBL Ligand CHEMBL1232461
GtoPdb PubChem SID 178103612
PubChem CID 46943432
RCSB PDB Ligand EAM
Search Google for chemical match using the InChIKey AAAQFGUYHFJNHI-SFHVURJKSA-N
Search Google for chemicals with the same backbone AAAQFGUYHFJNHI
Search PubMed clinical trials molibresib
Search PubMed titles molibresib
Search PubMed titles/abstracts molibresib
SynPHARM 79905 (in complex with bromodomain containing 2)
79904 (in complex with bromodomain containing 4)
UniChem Compound Search for chemical match using the InChIKey AAAQFGUYHFJNHI-SFHVURJKSA-N
UniChem Connectivity Search for chemical match using the InChIKey AAAQFGUYHFJNHI-SFHVURJKSA-N

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Tocris
I-BET 762 (links to external site)
Cat. No. 6521