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Compound Detail

CHEMBL2377215

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C[C@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377215
Phase Preclinical
Structure Type MOL
InChI Key XLTLFFJHEWSEJG-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.47
ALogP
5
HBA
2
HBD
103.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O3S
MW 379.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.32

Activity Summary

EC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 EC50 5.93 5.93 1161.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 EC50 = 1161.0 nM 5.93 Inhibition of 11beta-HSD1 in human HEK293 cells 23489629

Literature References

PubMed DOI Target Context # Activities
23489629 10.1016/j.bmcl.2013.02.066 Liver microsomes 1
23489629 10.1016/j.bmcl.2013.02.066 11-beta-hydroxysteroid dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine