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Compound Detail

CHEMBL1934491

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COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934491
Phase Preclinical
Structure Type MOL
InChI Key OWGAPDFRBPGCFE-DHDCSXOGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

390.2
MW (Da)
3.69
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.81
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 C17H12BrNO5
MW 390.19
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 7.64 7.64 23.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 23.0 nM 7.64 Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion o... 22137341
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 23.0 nM 7.64 Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using... 22512907

Literature References

PubMed DOI Target Context # Activities
22512907 10.1016/j.bmc.2012.03.052 Androgen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Estrogen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Glucocorticoid receptor 2
22137341 10.1016/j.bmcl.2011.10.095 17-beta-hydroxysteroid dehydrogenase type 3 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 3 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 1 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine