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Compound Detail

CHEMBL1934493

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COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934493
Phase Preclinical
Structure Type MOL
InChI Key HEFKAUYVLSGPGC-DHDCSXOGSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
4.57
ALogP
5
HBA
1
HBD
49.8
PSA (Ų)
0.58
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 C17H12BrNO3S2
MW 422.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

IC50 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 1
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 8.22 7.9733 6.0 3
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL1932905
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.6 nM 9.22 Inhibition of 17beta-HSD3 in marmoset testes homogenate 22137341
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 6.0 nM 8.22 Inhibition of 17beta-HSD3 in human testes homogenate 22137341
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 14.0 nM 7.85 Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion o... 22137341
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 14.0 nM 7.85 Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using... 22512907
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 40.0 nM 7.4 Inhibition of 17beta-HSD3 in mouse testes homogenate 22137341

Literature References

PubMed DOI Target Context # Activities
22137341 10.1016/j.bmcl.2011.10.095 17-beta-hydroxysteroid dehydrogenase type 3 4
22137341 10.1016/j.bmcl.2011.10.095 Androgen receptor 2
22137341 10.1016/j.bmcl.2011.10.095 Estrogen receptor 2
22137341 10.1016/j.bmcl.2011.10.095 Glucocorticoid receptor 2
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 Unchecked 1
22137341 10.1016/j.bmcl.2011.10.095 17-beta-hydroxysteroid dehydrogenase type 1 1
22137341 10.1016/j.bmcl.2011.10.095 17-beta-hydroxysteroid dehydrogenase type 2 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