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Compound Detail

CHEMBL1761141

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CCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761141
Phase Preclinical
Structure Type MOL
InChI Key QAWPXQQBJVQBKE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
5.13
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.71
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F3N3O
MW 393.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 8.7 8.7 2.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 2.0 nM 8.7 Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion... 21421311
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 4.0 nM 8.4 Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion... 21421311

Literature References

PubMed DOI Target Context # Activities
21421311 10.1016/j.bmcl.2011.01.018 Mus musculus 2
21421311 10.1016/j.bmcl.2011.01.018 11-beta-hydroxysteroid dehydrogenase 1 2
21421311 10.1016/j.bmcl.2011.01.018 11-beta-hydroxysteroid dehydrogenase type 2 2

Data from ChEMBL 36 via Core Engine