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Compound Detail

CHEMBL514305

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CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(C)cc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514305
Phase Preclinical
Structure Type MOL
InChI Key GOBIJYHLFXPBLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
5.66
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2O4
MW 470.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 5.07 5.07 8480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 8480.0 nM 5.07 Inhibition of mouse 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