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Compound Detail

CHEMBL204882

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COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Br)cc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204882
Phase Preclinical
Structure Type MOL
InChI Key APBUQJIFECIIKA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
5.55
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.47
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 C25H22BrNO3
MW 464.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 9.15 9.075 0.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 0.7 nM 9.15 Inhibition of 17beta-HSD3 16386902
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 1.0 nM 9.0 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
16386902 10.1016/j.bmcl.2005.12.039 Liver microsomes 1

Data from ChEMBL 36 via Core Engine