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Compound Detail

CHEMBL4876906

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CC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)N[C@H]1CC[C@H](O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876906
Phase Preclinical
Structure Type MOL
InChI Key KIKDYUKBYVABSF-BQFCYCMXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
2.28
ALogP
5
HBA
3
HBD
96.2
PSA (Ų)
0.71
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 C21H28N4O3
MW 384.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 100.0 nM 7.0 Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... 34255512

Literature References

PubMed DOI Target Context # Activities
34255512 10.1021/acs.jmedchem.1c00365 No relevant target 3
34255512 10.1021/acs.jmedchem.1c00365 Unchecked 2
34255512 10.1021/acs.jmedchem.1c00365 Bromodomain-containing protein 4 1
34255512 10.1021/acs.jmedchem.1c00365 ADMET 1

Data from ChEMBL 36 via Core Engine