Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL493704

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1ccc(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493704
Phase Preclinical
Structure Type MOL
InChI Key IXWJNJAJGQXLEK-DNIDMCMJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
2.88
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.47
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 C17H16BrN3O2S
MW 406.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.99

Activity Summary

EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 2
CHEMBL5963
 EC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 2 EC50 = 2511.89 nM 5.6 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