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Compound Detail

CHEMBL70317

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

Basic Information

ChEMBL ID CHEMBL70317
Phase Preclinical
Structure Type MOL
InChI Key FACSJNDEAKXXDF-CSUYMXGQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
5.93
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34O
MW 314.51
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.25

Activity Summary

IC50 1 meas. best 9.36
Ki 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.36 9.36 0.4 1
Aromatase
CHEMBL1978
 Ki 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.44 nM 9.36 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367
Aromatase Ki = 51.0 nM 7.29 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367

Literature References

PubMed DOI Target Context # Activities
8667367 10.1021/jm960047o Aromatase 2

Data from ChEMBL 36 via Core Engine