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Compound Detail

CHEMBL509749

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

Basic Information

ChEMBL ID CHEMBL509749
Phase Preclinical
Structure Type MOL
InChI Key IKSONMUBGCYHJA-VQVVDHBBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.37
ALogP
5
HBA
2
HBD
85.5
PSA (Ų)
0.89
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 C16H19N3O2S
MW 317.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 Ki 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 Ki = 6500.0 nM 5.19 Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using ... 19053753

Literature References

PubMed DOI Target Context # Activities
19053753 10.1021/jm801073z 11-beta-hydroxysteroid dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine