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Compound Detail

CHEMBL4863718

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C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863718
Phase Preclinical
Structure Type MOL
InChI Key XDSYKASBVOZOAG-QGZVKYPTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.5
MW (Da)
6.14
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H32
MW 272.48
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 3.42

Activity Summary

IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.98 4.98 10400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 10400.0 nM 4.98 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