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Compound Detail

CHEMBL452136

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Cc1cccc(OCC(=O)N/N=C/c2c(C)cc(O)cc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452136
Phase Preclinical
Structure Type MOL
InChI Key RFVLEYAFCOXWIM-GIJQJNRQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
2.24
ALogP
5
HBA
3
HBD
91.2
PSA (Ų)
0.58
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 C17H18N2O4
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.96 5.96 1090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1090.0 nM 5.96 Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion... 18653260

Literature References

PubMed DOI Target Context # Activities
18653260 10.1016/j.ejmech.2008.06.005 11-beta-hydroxysteroid dehydrogenase 1 3
18653260 10.1016/j.ejmech.2008.06.005 11-beta-hydroxysteroid dehydrogenase type 2 2

Data from ChEMBL 36 via Core Engine