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Compound Detail

CHEMBL455894

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C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455894
Phase Preclinical
Structure Type MOL
InChI Key VSKLTPJPTOYPER-JHAYDQECSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.91
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.78
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 C22H22FN3O2S
MW 411.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

Ki 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 Ki 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 Ki = 240.0 nM 6.62 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