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Compound Detail

CHEMBL4572470

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Cc1ccc(N2C(=O)CSC2c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572470
Phase Preclinical
Structure Type MOL
InChI Key IUZRUBNUYDSUAT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.11
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O2S
MW 407.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.85 6.85 142.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 142.0 nM 6.85 Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... 31490070

Literature References

PubMed DOI Target Context # Activities
31490070 10.1021/acs.jmedchem.9b01094 Bromodomain-containing protein 4 1
31490070 10.1021/acs.jmedchem.9b01094 MM1.S 1

Data from ChEMBL 36 via Core Engine