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Compound Detail

CHEMBL271581

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Cc1cc(C(C)(C)NC(=O)C(Br)C(C)(C)C)cc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271581
Phase Preclinical
Structure Type MOL
InChI Key AOEMSQHYYYHFRN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
3.86
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25BrN2O
MW 341.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 13000.0 nM 4.89 Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by ... 18311908

Literature References

PubMed DOI Target Context # Activities
18311908 10.1021/jm701121y Cytochrome P450 2C9 2
18311908 10.1021/jm701121y Cytochrome P450 3A4 2

Data from ChEMBL 36 via Core Engine