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Compound Detail

CHEMBL5266491

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C[C@]12CCC(=O)C(O)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266491
Phase Preclinical
Structure Type MOL
InChI Key NISROAGKDUOIJZ-OSNZZGBFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.89
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O3
MW 300.40
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.72

Activity Summary

IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.46 6.46 349.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 349.95 nM 6.46 Inhibition of aromatase (unknown origin) 33017749

Literature References

PubMed DOI Target Context # Activities
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine