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Compound Detail

CHEMBL526305

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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526305
Phase Preclinical
Structure Type MOL
InChI Key SWXZIRVTPISJMP-SESVDKBCSA-N
3
Targets
9
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.14
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.77
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 C22H28F3NO3
MW 411.46
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.08

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.85 7.3429 14.0 7
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL2391
 IC50 6.61 6.61 244.0 1
Cynomolgus monkey
CHEMBL613847
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8900.0 ng.hr.mL-1 Rattus norvegicus
AUC 4700.0 ng.hr.mL-1 Macaca fascicularis
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.833 mL.min-1.kg-1 Macaca fascicularis
F 76.0 % Rattus norvegicus
F 43.0 % Macaca fascicularis
Fu 0.12 - Homo sapiens
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 14.0 nM 7.85 Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus... 19185488
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 14.0 nM 7.85 Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 50.0 nM 7.3 Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 52.0 nM 7.28 Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cell... 19185488
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 52.0 nM 7.28 Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 121.0 nM 6.92 Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cell... 19185488
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 121.0 nM 6.92 Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 244.0 nM 6.61 Inhibition of rat 11beta-HSD1 19185488
Cynomolgus monkey IC50 = 640.0 nM 6.19 Ex vivo inhibition of 11beta-HSD1 in mesenteric fat tissue of cynomolgus monkey ... 19185488

Literature References

PubMed DOI Target Context # Activities
19185488 10.1016/j.bmcl.2009.01.026 Rattus norvegicus 7
19185488 10.1016/j.bmcl.2009.01.026 Cynomolgus monkey 5
19185488 10.1016/j.bmcl.2009.01.026 11-beta-hydroxysteroid dehydrogenase 1 4
21093258 10.1016/j.bmcl.2010.10.129 11-beta-hydroxysteroid dehydrogenase 1 4
19185488 10.1016/j.bmcl.2009.01.026 Liver microsomes 2
21093258 10.1016/j.bmcl.2010.10.129 Liver microsomes 2
19185488 10.1016/j.bmcl.2009.01.026 Nuclear receptor subfamily 1 group I member 2 1
19185488 10.1016/j.bmcl.2009.01.026 HeLa 1
19185488 10.1016/j.bmcl.2009.01.026 Serum 1
21093258 10.1016/j.bmcl.2010.10.129 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine