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Compound Detail

CHEMBL1761137

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CC(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761137
Phase Preclinical
Structure Type MOL
InChI Key JRXYXRZPMZCAIV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.85
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F3N3O
MW 419.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.21

Activity Summary

IC50 3 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 8.92 8.92 1.2 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 8.89 8.89 1.3 1
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3746
 IC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.47 uM.hr.Kg/mg Mus musculus
CL 21.0 mL.min-1.kg-1 Mus musculus
F 25.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1.2 nM 8.92 Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion... 21421311
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1.3 nM 8.89 Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion... 21421311
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 4000.0 nM 5.4 Inhibition of human 11beta-HSD2 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 5
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