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Compound Detail

CHEMBL4639916

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Cc1noc(C)c1-c1cc2ncc3c(c2cc1C(=O)O)n(C(C)c1ccccn1)c(=O)n3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639916
Phase Preclinical
Structure Type MOL
InChI Key WZJNANQUDOWAMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.86
ALogP
8
HBA
1
HBD
116.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5O4
MW 443.46
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 12589.25 nM 4.9 Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged hu... 32787145

Literature References

PubMed DOI Target Context # Activities
32787145 10.1021/acs.jmedchem.0c00566 Bromodomain-containing protein 4 3

Data from ChEMBL 36 via Core Engine