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Compound Detail

CHEMBL269976

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COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269976
Phase Preclinical
Structure Type MOL
InChI Key WINXWCYMHUGZGO-KGENOOAVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.9
MW (Da)
5.46
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClN2O4S
MW 464.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1950.0 nM 5.71 Inhibition of human 11beta-HSD1 18242087

Literature References

PubMed DOI Target Context # Activities
18242087 10.1016/j.bmcl.2008.01.020 11-beta-hydroxysteroid dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine