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Compound Detail

CHEMBL449922

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CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccc(C(C)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449922
Phase Preclinical
Structure Type MOL
InChI Key GKJWYULRCHAYTN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.1
MW (Da)
4.67
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.71
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 C17H17Br2NO3
MW 443.13
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 5300.0 nM 5.28 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