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Compound Detail

CHEMBL439950

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CC12CCCC=C1CCC1C2CCC2(C)C(O)CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439950
Phase Preclinical
Structure Type MOL
InChI Key PTPHNYFLJRHMHK-UHFFFAOYSA-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 5.14
Ki 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.08 6.08 830.0 1
Aromatase
CHEMBL1978
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 830.0 nM 6.08 Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1... 1875347
Aromatase IC50 = 7300.0 nM 5.14 Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental micros... 1875347

Literature References

PubMed DOI Target Context # Activities
1875347 10.1021/jm00112a028 Aromatase 2

Data from ChEMBL 36 via Core Engine