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Compound Detail

CHEMBL111354

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CCO/C(O)=C1\C(C)=NC(=S)N(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111354
Phase Preclinical
Structure Type MOL
InChI Key ZYPBDHKAFJRVJM-JQIJEIRASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
5.16
ALogP
5
HBA
1
HBD
71.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F3N2O4S
MW 430.45
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 50.0 nM 7.3 In vitro inhibition of potassium-contracted rabbit aorta strips 1387168

Literature References

PubMed DOI Target Context # Activities
1387168 10.1021/jm00095a023 Oryctolagus cuniculus 1
1387168 10.1021/jm00095a023 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine