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Compound Detail

CHEMBL206217

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COc1ccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206217
Phase Preclinical
Structure Type MOL
InChI Key RBQSRGDVFODWBU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
5.67
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClNO2
MW 391.90
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 8.52 7.92 3.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 3.0 nM 8.52 Inhibition of 17beta-HSD3 16386902
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 48.0 nM 7.32 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