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Compound Detail

CHEMBL1642595

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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1642595
Phase Preclinical
Structure Type MOL
InChI Key VFGFRIGGCSGPDL-HRNNMHKYSA-N
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.04
ALogP
4
HBA
2
HBD
92.9
PSA (Ų)
0.55
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31F3N2O4
MW 504.55
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.12

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 9.0 8.275 1.0 4
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL2391
 IC50 7.07 7.07 86.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2770.0 ng.hr.mL-1 Rattus norvegicus
CL 2.667 mL.min-1.kg-1 Rattus norvegicus
F 20.0 % Rattus norvegicus
T1/2 3.9 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 = 1.0 nM 9.0 Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 4.6 nM 8.34 Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 8.8 nM 8.06 Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 20.0 nM 7.7 Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 86.0 nM 7.07 Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortis... 21093258

Literature References

PubMed DOI Target Context # Activities
21093258 10.1016/j.bmcl.2010.10.129 Rattus norvegicus 9
21093258 10.1016/j.bmcl.2010.10.129 11-beta-hydroxysteroid dehydrogenase 1 5
21093258 10.1016/j.bmcl.2010.10.129 Liver microsomes 2
21093258 10.1016/j.bmcl.2010.10.129 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine