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Compound Detail

CHEMBL4875917

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CC(C)c1cc(O)c2c(c1)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875917
Phase Preclinical
Structure Type MOL
InChI Key NWCLNHHNODGTCU-SYNHAJSKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
5.04
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.76
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 C20H30O2
MW 302.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 7200.0 nM 5.14 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