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Compound Detail

CHEMBL4636094

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CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(OC)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636094
Phase Preclinical
Structure Type MOL
InChI Key OKIXVDUJJLSKNZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
1.16
ALogP
5
HBA
2
HBD
89.4
PSA (Ų)
0.81
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 C19H21N3O4
MW 355.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.8 5.6 158.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 158.49 nM 6.8 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 32702236
Bromodomain-containing protein 4 IC50 = 39810.72 nM 4.4 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin... 32702236

Literature References

PubMed DOI Target Context # Activities
32702236 10.1021/acs.jmedchem.0c00796 No relevant target 4
32702236 10.1021/acs.jmedchem.0c00796 Bromodomain-containing protein 4 2
32702236 10.1021/acs.jmedchem.0c00796 Unchecked 1

Data from ChEMBL 36 via Core Engine