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Compound Detail

CHEMBL3754061

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C[C@]12CCC(=O)C=C1[C@@H]1[C@H]([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754061
Phase Preclinical
Structure Type MOL
InChI Key JTGATAHQDSEPQD-OZWALMNPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.19
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
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 C20H24F2O2
MW 334.41
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.87

Activity Summary

IC50 1 meas. best 5.94
Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.3 8.3 5.0 1
Aromatase
CHEMBL1978
 IC50 5.94 5.94 1150.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 5.0 nM 8.3 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 1150.8 nM 5.94 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