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Compound Detail

CHEMBL197151

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O=S(=O)(Nc1nc(-c2ccc(-c3ccccc3)cc2)co1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197151
Phase Preclinical
Structure Type MOL
InChI Key VGMAXBHEEZUHPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.81
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.54
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 C21H16N2O3S
MW 376.44
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 2300.0 nM 5.64 Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1 15911270

Literature References

PubMed DOI Target Context # Activities
15911270 10.1016/j.bmcl.2005.03.093 11-beta-hydroxysteroid dehydrogenase 1 1
15911270 10.1016/j.bmcl.2005.03.093 11-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine