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Compound Detail

CHEMBL5420656

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CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3cc(Br)ccc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420656
Phase Preclinical
Structure Type MOL
InChI Key TWBOQOYETRQSEE-MRXNPFEDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
3.73
ALogP
5
HBA
0
HBD
60.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25BrN4O2
MW 457.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.0 7.15 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 10.0 nM 8.0 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 37967462
Bromodomain-containing protein 4 IC50 = 501.19 nM 6.3 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 37967462

Literature References

PubMed DOI Target Context # Activities
37967462 10.1021/acs.jmedchem.3c00906 Bromodomain-containing protein 4 2
37967462 10.1021/acs.jmedchem.3c00906 Unchecked 1

Data from ChEMBL 36 via Core Engine