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Compound Detail

CHEMBL307643

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CC12CCC3C(C[C@H](O)C4=CCCCC43C)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307643
Phase Preclinical
Structure Type MOL
InChI Key UPJODXGWEXHPEK-GXXLBWDJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.69
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 C19H28O2
MW 288.43
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.63

Activity Summary

IC50 1 meas. best 9.72
Ki 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.72 9.72 0.2 1
Aromatase
CHEMBL1978
 Ki 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.19 nM 9.72 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367
Aromatase Ki = 21.0 nM 7.68 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