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Compound Detail

CHEMBL258133

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O=C(CN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O)Nc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258133
Phase Preclinical
Structure Type MOL
InChI Key ZVBCJZPPCFDOID-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
3.73
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19BrN2O4
MW 503.35
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.23 5.23 5870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 5870.0 nM 5.23 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