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Compound Detail

CHEMBL3354009

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CC(=O)N1c2ccc(-c3ccccc3C)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354009
Phase Preclinical
Structure Type MOL
InChI Key HOKBYNWGGRGLKN-BXKMTCNYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
6.61
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN2O
MW 404.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 5.6 5.6 2511.9 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.4 5.4 3981.1 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 IC50 = 2511.89 nM 5.6 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (... 25249180
Bromodomain-containing protein 2 IC50 = 3981.07 nM 5.4 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (... 25249180
Bromodomain-containing protein 4 IC50 = 3981.07 nM 5.4 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (... 25249180

Literature References

PubMed DOI Target Context # Activities
25249180 10.1021/jm5010539 Bromodomain-containing protein 2 1
25249180 10.1021/jm5010539 Bromodomain-containing protein 3 1
25249180 10.1021/jm5010539 Bromodomain-containing protein 4 1
25249180 10.1021/jm5010539 HepG2 1

Data from ChEMBL 36 via Core Engine