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Compound Detail

CHEMBL8315

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

Basic Information

ChEMBL ID CHEMBL8315
Phase Preclinical
Structure Type MOL
InChI Key BWNQBQAKVQVBHH-CZKBIPHFSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
4.11
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
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 C20H26O2
MW 298.43
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.52

Activity Summary

Ki 2 meas. best 7.37
IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.37 6.745 43.0 2
Aromatase
CHEMBL1978
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 43.0 nM 7.37 Apparent inhibition constant (Ki) Cytochrome P450 19A1 8676338
Aromatase IC50 = 520.0 nM 6.28 In vitro inhibitory activity against Cytochrome P450 19A1 in human placental mic... 8676338
Aromatase Ki = 757.0 nM 6.12 Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 ... 8676338

Literature References

PubMed DOI Target Context # Activities
8676338 10.1021/jm950720u Aromatase 4

Data from ChEMBL 36 via Core Engine