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Compound Detail

CHEMBL47473

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CC(=O)OCc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47473
Phase Preclinical
Structure Type MOL
InChI Key KFHFJFSHOSPKIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.99
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O4S2
MW 477.65
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vanilloid receptor
CHEMBL2096684
 IC50 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vanilloid receptor IC50 = 580.0 nM 6.24 In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat... 15026052

Literature References

PubMed DOI Target Context # Activities
15026052 10.1016/j.bmcl.2004.01.041 Vanilloid receptor 2

Data from ChEMBL 36 via Core Engine