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Compound Detail

CHEMBL4850783

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CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(OC)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850783
Phase Preclinical
Structure Type MOL
InChI Key DCEJRUFZZCXACB-DJGLPDFBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.32
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O3
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

IC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.6 6.2 25.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 25.12 nM 7.6 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... 34232650
Bromodomain-containing protein 4 IC50 = 15848.93 nM 4.8 Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD... 34232650

Literature References

PubMed DOI Target Context # Activities
34232650 10.1021/acs.jmedchem.0c02155 Bromodomain-containing protein 4 3
34232650 10.1021/acs.jmedchem.0c02155 No relevant target 1
34232650 10.1021/acs.jmedchem.0c02155 ADMET 1

Data from ChEMBL 36 via Core Engine