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Compound Detail

CHEMBL73279

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CC12CCCC=C1CCC1C2CCC2(C)C1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73279
Phase Preclinical
Structure Type MOL
InChI Key PTPHNYFLJRHMHK-YDJBNQETSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
4.70
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.63
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 C19H30O
MW 274.45
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.57

Activity Summary

IC50 1 meas. best 9.44
Ki 1 meas. best 10.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 10.35 10.35 0.0 1
Aromatase
CHEMBL1978
 IC50 9.44 9.44 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.045 nM 10.35 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367
Aromatase IC50 = 0.36 nM 9.44 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367

Literature References

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

Data from ChEMBL 36 via Core Engine