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Compound Detail

CHEMBL204051

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CC(=O)N1Cc2ccccc2CSc2cc(Cl)c(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204051
Phase Preclinical
Structure Type MOL
InChI Key YXOBNIXWNUPVGJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
5.15
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Cl2NOS
MW 338.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 8.0 7.445 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 10.0 nM 8.0 Inhibition of 17beta-HSD3 16386902
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 130.0 nM 6.89 Inhibition of 17beta-HSD3 by SEAP assay 16386902

Literature References

PubMed DOI Target Context # Activities
16386902 10.1016/j.bmcl.2005.12.039 17-beta-hydroxysteroid dehydrogenase type 3 2

Data from ChEMBL 36 via Core Engine