Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4645874

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)c1cc(C(=O)NC(C)C)cn(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645874
Phase Preclinical
Structure Type MOL
InChI Key AHAQFZBVHBOHFW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
1.39
ALogP
4
HBA
2
HBD
80.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O3
MW 327.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.2 5.6 631.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 630.96 nM 6.2 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 32702236
Bromodomain-containing protein 4 IC50 = 10000.0 nM 5.0 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 3
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