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Compound Detail

CHEMBL2431076

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Cc1noc2c1-c1sc(C)c(C)c1C(c1cccc(Cl)c1)=N[C@H]2CC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431076
Phase Preclinical
Structure Type MOL
InChI Key SQIYJOFRHGQVTH-AWEZNQCLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
4.75
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN3O2S
MW 399.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.13 6.73 74.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 74.0 nM 7.13 Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H... 24900758
Bromodomain-containing protein 4 IC50 = 470.0 nM 6.33 Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression a... 24900758

Literature References

PubMed DOI Target Context # Activities
24900758 10.1021/ml4001485 Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine