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Compound Detail

CHEMBL1642603

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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1642603
Phase Preclinical
Structure Type MOL
InChI Key RJQCXBMQQJZVIC-TZYHBYERSA-N
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
4.49
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F3N3O4S
MW 511.57
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.50

Activity Summary

IC50 5 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 8.74 7.8725 1.8 4
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL2391
 IC50 7.52 7.52 30.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 618.0 ng.hr.mL-1 Rattus norvegicus
CL 13.67 mL.min-1.kg-1 Rattus norvegicus
F 25.0 % Rattus norvegicus
T1/2 4.5 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 = 1.8 nM 8.74 Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 16.0 nM 7.8 Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 18.0 nM 7.75 Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 30.0 nM 7.52 Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortis... 21093258
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 63.0 nM 7.2 Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... 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

Data from ChEMBL 36 via Core Engine