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Compound Detail

CHEMBL70959

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C[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70959
Phase Preclinical
Structure Type MOL
InChI Key SNJUIXSSEIVANC-SSSDRFAOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

288.5
MW (Da)
4.95
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32O
MW 288.48
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.64

Activity Summary

IC50 1 meas. best 8.43
Ki 1 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 9.42 9.42 0.4 1
Aromatase
CHEMBL1978
 IC50 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.38 nM 9.42 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367
Aromatase IC50 = 3.7 nM 8.43 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367

Literature References

PubMed DOI Target Context # Activities
8667367 10.1021/jm960047o Aromatase 3

Data from ChEMBL 36 via Core Engine