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Compound Detail

CHEMBL440691

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CC12CCC3C(CCC4=CCCCC43CO)C1CCC2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440691
Phase Preclinical
Structure Type MOL
InChI Key WEXKAORQQXRDCM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.67
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30O2
MW 290.45
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.61

Activity Summary

IC50 1 meas. best 5.64
Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.77 6.77 170.0 1
Aromatase
CHEMBL1978
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 170.0 nM 6.77 Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1... 1875347
Aromatase IC50 = 2300.0 nM 5.64 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