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Compound Detail

CHEMBL464387

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C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)N3CCOCC3)cc2)S1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464387
Phase Preclinical
Structure Type MOL
InChI Key HSWRSJVMGAZCAR-NGMICRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.49
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FN3O3S
MW 441.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

Ki 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 Ki 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 Ki = 330.0 nM 6.48 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