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Compound Detail

CHEMBL459967

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

Basic Information

ChEMBL ID CHEMBL459967
Phase Preclinical
Structure Type MOL
InChI Key FBIIPVOHBFGZJK-JRTLGTJJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.25
ALogP
4
HBA
2
HBD
61.7
PSA (Ų)
0.82
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 C21H23FN2O2S
MW 386.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 Ki 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 Ki = 220.0 nM 6.66 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