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Compound Detail

CHEMBL4647845

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CNC(=O)c1cc(C(=O)NC2CC2)c(C)n(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647845
Phase Preclinical
Structure Type MOL
InChI Key LIBBGZWGMCWYCT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
1.46
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 C19H21N3O3
MW 339.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 1995.26 nM 5.7 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 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