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Compound Detail

CHEMBL310735

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C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310735
Phase Preclinical
Structure Type MOL
InChI Key SPQYFKZBWJXPTC-VBDFFWHESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.5
MW (Da)
5.15
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30O
MW 286.46
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.30

Activity Summary

IC50 1 meas. best 10.43
Ki 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 10.43 10.43 0.0 1
Aromatase
CHEMBL1978
 Ki 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.037 nM 10.43 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367
Aromatase Ki = 3.1 nM 8.51 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367

Literature References

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

Data from ChEMBL 36 via Core Engine