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Compound Detail

CHEMBL72538

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CCCCCCCC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72538
Phase Preclinical
Structure Type MOL
InChI Key ULWNKRZBEQGCRF-XPDTZVJUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
7.89
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H44O
MW 384.65
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 1.96

Activity Summary

Ki 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 2600.0 nM 5.58 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367

Literature References

PubMed DOI Target Context # Activities
8667367 10.1021/jm960047o Aromatase 2

Data from ChEMBL 36 via Core Engine