JNJ-65234637   Click here for help

GtoPdb Ligand ID: 12414

Synonyms: compound 58 [PMID: 36793435] | JNJ65234637 | OICR-12694 | OICR12694
PDB Ligand
Compound class: Synthetic organic
Comment: JNJ-65234637 is an orally bioavailable, small molecule protein-protein interaction inhibitor, that disrupts the association between the B cell lymphoma 6 (BCL6) oncogenic transcription factor and its transcriptional co-repressor proteins [1]. Binds to BCL6's N-terminal BTB domain which is a crucial site for interactions with a number of co-repressor proteins. Dysregulated BCL6 drives several forms of non-Hodgkin lymphoma, making it a tractable therapeutic drug target.
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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
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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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 12
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 147.17
Molecular weight 645.03
XLogP 1.24
No. Lipinski's rules broken 2
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 C[C@H]1CN(C)CCN1C2=CC(=C(C(=N2)F)Cl)NC(=O)CN3C=C(C4=C(C(=C(C(=C4)C(=O)N)O)F)F)C5=C3N=C6CCCN6C5=O
Isomeric SMILES ClC=1C(=NC(=CC1NC(CN2C=C(C3=C2N=C4N(C3=O)CCC4)C=5C(=C(C(=C(C(=O)N)C5)O)F)F)=O)N6[C@H](CN(CC6)C)C)F
InChI InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42)/t13-/m0/s1
InChI Key LGAFZGSECXDYIR-ZDUSSCGKSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 58 [PMID: 36793435] | JNJ65234637 | OICR-12694 | OICR12694
Database Links Click here for help
BindingDB Ligand 536422
GtoPdb PubChem SID 479821205
PubChem CID 156087292
RCSB PDB Ligand YN7
Search Google for chemical match using the InChIKey LGAFZGSECXDYIR-ZDUSSCGKSA-N
Search Google for chemicals with the same backbone LGAFZGSECXDYIR
UniChem Compound Search for chemical match using the InChIKey LGAFZGSECXDYIR-ZDUSSCGKSA-N
UniChem Connectivity Search for chemical match using the InChIKey LGAFZGSECXDYIR-ZDUSSCGKSA-N