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Compound Detail

CHEMBL257001

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CC(C)COC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257001
Phase Preclinical
Structure Type MOL
InChI Key IVQJGEWPPNCZGZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.96
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.48
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 C25H21NO4
MW 399.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 3600.0 nM 5.44 Inhibition of mouse 11beta-HSD1 18242087

Literature References

PubMed DOI Target Context # Activities
18242087 10.1016/j.bmcl.2008.01.020 11-beta-hydroxysteroid dehydrogenase 1 1
18242087 10.1016/j.bmcl.2008.01.020 11-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine