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Compound Detail

CHEMBL494303

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C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494303
Phase Preclinical
Structure Type MOL
InChI Key GNFXCDMTRHENBV-CJINARDKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.12
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.51
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 C17H17N3O2S
MW 327.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.04

Activity Summary

EC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 2
CHEMBL5963
 EC50 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 2 EC50 = 6309.57 nM 5.2 Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on ... 18720984

Literature References

PubMed DOI Target Context # Activities
18720984 10.1021/jm800754r Proteinase-activated receptor 2 2

Data from ChEMBL 36 via Core Engine