Compound Detail
CHEMBL5431335
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CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL5431335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJAOGFGHTPYADT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.5
MW (Da)
7.46
ALogP
6
HBA
1
HBD
89.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at PAR2 (unknown origin) expressed in human 1321N1 cells | 36669370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36669370 | 10.1016/j.ejmech.2022.115079 | Proteinase-activated receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine