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Compound Detail

CHEMBL194641

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C[C@]12CCC3C(CC[C@H]4C=CCC[C@]34C)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194641
Phase Preclinical
Structure Type MOL
InChI Key RJWNCDOWHNLVPF-BOCZYFFZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
4.76
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H28O
MW 272.43
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.71

Activity Summary

IC50 1 meas. best 6.65
Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.3 7.3 50.0 1
Aromatase
CHEMBL1978
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 50.0 nM 7.3 Inhibition constant against aromatase protein from human placental microsomes us... 16190763
Aromatase IC50 = 225.0 nM 6.65 Inhibitory concentration against aromatase protein from human placental microsom... 16190763

Literature References

PubMed DOI Target Context # Activities
16190763 10.1021/jm050129p Aromatase 4

Data from ChEMBL 36 via Core Engine