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Compound Detail

CHEMBL83835

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CC12CCC3C(CCC4=CCCCC43C(F)F)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83835
Phase Preclinical
Structure Type MOL
InChI Key KMFWEHJTLFYKGK-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
5.15
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.61
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 C19H26F2O
MW 308.41
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 1.68

Activity Summary

IC50 1 meas. best 5.92
Ki 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.35 6.35 443.0 1
Aromatase
CHEMBL1978
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 443.0 nM 6.35 Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1... 1875347
Aromatase IC50 = 1200.0 nM 5.92 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