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Compound Detail

CHEMBL455907

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C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455907
Phase Preclinical
Structure Type MOL
InChI Key HYVZYASDRIAOPU-BJOHPYRUSA-N
5
Targets
10
Activities
2
Assay Types
17
PK Parameters
12
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.64
ALogP
4
HBA
2
HBD
61.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19FN2O2S
MW 310.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.66

Activity Summary

IC50 5 meas. best 7.47
Ki 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase type 1
CHEMBL5342
 Ki 7.92 7.92 12.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.47 7.47 34.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 Ki 7.46 7.46 35.0 1
Unchecked
CHEMBL612545
 IC50 7.38 7.38 42.0 1
11-beta-hydroxysteroid dehydrogenase type 1
CHEMBL5342
 IC50 7.35 7.35 45.0 1
Unchecked
CHEMBL612545
 Ki 7.32 7.32 48.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 Ki 7.0 7.0 100.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 6.85 6.85 140.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL2391
 Ki 6.52 6.52 300.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL2391
 IC50 6.47 6.47 340.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6500.0 ng.hr.mL-1 Mus musculus
AUC 9200.0 ng.hr.mL-1 Rattus norvegicus
AUC 54000.0 ng.hr.mL-1 Canis lupus familiaris
AUC 5700.0 ng.hr.mL-1 Macaca mulatta
CL 20.0 mL.min-1.kg-1 Macaca mulatta
CL 26.67 mL.min-1.kg-1 Mus musculus
CL 1.417 mL.min-1.kg-1 Canis lupus familiaris
CL 5.167 mL.min-1.kg-1 Rattus norvegicus
F 56.0 % Rattus norvegicus
F 100.0 % Mus musculus
F 91.0 % Canis lupus familiaris
F 65.0 % Macaca mulatta
Fu 0.108 - Macaca fascicularis
T1/2 3.3 hr Mus musculus
T1/2 5.6 hr Rattus norvegicus
T1/2 7.3 hr Canis lupus familiaris
T1/2 2.2 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase type 1 Ki = 12.0 nM 7.92 Inhibition of dog recombinant 11beta-HSD1 expressed in Escherichia coli using [3... 19053753
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 34.0 nM 7.47 Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of... 19053753
11-beta-hydroxysteroid dehydrogenase 1 Ki = 35.0 nM 7.46 Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using ... 19053753
Unchecked IC50 = 42.0 nM 7.38 Inhibition of monkey 11beta-HSD1 expressed in CHO cells assessed as conversion o... 19053753
11-beta-hydroxysteroid dehydrogenase type 1 IC50 = 45.0 nM 7.35 Inhibition of dog 11beta-HSD1 expressed in CHO cells assessed as conversion of c... 19053753
Unchecked Ki = 48.0 nM 7.32 Inhibition of monkey recombinant 11beta-HSD1 expressed in Escherichia coli using... 19053753
11-beta-hydroxysteroid dehydrogenase 1 Ki = 100.0 nM 7.0 Inhibition of mouse recombinant 11beta-HSD1 expressed in Escherichia coli using ... 19053753
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 140.0 nM 6.85 Inhibition of mouse 11beta-HSD1 expressed in CHO cells assessed as conversion of... 19053753
11-beta-hydroxysteroid dehydrogenase 1 Ki = 300.0 nM 6.52 Inhibition of rat recombinant 11beta-HSD1 expressed in Escherichia coli using [3... 19053753
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 340.0 nM 6.47 Inhibition of rat 11beta-HSD1 expressed in CHO cells assessed as conversion of c... 19053753

Literature References

PubMed DOI Target Context # Activities
19053753 10.1021/jm801073z 11-beta-hydroxysteroid dehydrogenase 1 6
19053753 10.1021/jm801073z Rattus norvegicus 5
19053753 10.1021/jm801073z Rhesus monkey 5
19053753 10.1021/jm801073z Canis familiaris 5
19053753 10.1021/jm801073z Mus musculus 5
19053753 10.1021/jm801073z Cynomolgus monkey 4
19053753 10.1021/jm801073z Hepatocyte 2
19053753 10.1021/jm801073z Cytochrome P450 3A4 2
19053753 10.1021/jm801073z 11-beta-hydroxysteroid dehydrogenase type 1 2
19053753 10.1021/jm801073z Unchecked 2
19053753 10.1021/jm801073z Plasma 1
19053753 10.1021/jm801073z Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine