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Compound Detail

CHEMBL4874928

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C=C[C@@]1(C)CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874928
Phase Preclinical
Structure Type MOL
InChI Key WXNVXVBJLZPKPW-DBVUQKKJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.5
MW (Da)
5.46
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30O
MW 286.46
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.65

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 7900.0 nM 5.1 Inhibition of aromatase (unknown origin) 34110821

Literature References

PubMed DOI Target Context # Activities
34110821 10.1021/acs.jnatprod.0c01292 Aromatase 1

Data from ChEMBL 36 via Core Engine