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Compound Detail

CHEMBL482625

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CCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482625
Phase Preclinical
Structure Type MOL
InChI Key UUVHMWSDFOHHCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.27
ALogP
5
HBA
0
HBD
58.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O2S
MW 391.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 6.92 6.92 119.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 119.8 nM 6.92 Antagonist activity at progesterone receptor assessed as progesterone-induced al... 18722119

Literature References

PubMed DOI Target Context # Activities
18722119 10.1016/j.bmcl.2008.08.015 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine