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Compound Detail

CHEMBL3753398

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C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C(F)F)[C@@H]1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753398
Phase Preclinical
Structure Type MOL
InChI Key KMFWEHJTLFYKGK-UNTXSKPGSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
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 6.77

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 5.92 5.92 1199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 170.0 nM 6.77 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 1199.5 nM 5.92 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine