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Compound Detail

CHEMBL70436

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

Basic Information

ChEMBL ID CHEMBL70436
Phase Preclinical
Structure Type MOL
InChI Key LEIWUALXUKRPTD-ODKAITLMSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.5
MW (Da)
5.54
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32O
MW 300.49
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.15

Activity Summary

IC50 1 meas. best 9.96
Ki 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.96 9.96 0.1 1
Aromatase
CHEMBL1978
 Ki 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.11 nM 9.96 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367
Aromatase Ki = 43.0 nM 7.37 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