Compound Detail
CHEMBL5201961
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
O=C(Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5201961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEGXYQLDVWSIOY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
596.6
MW (Da)
6.66
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.01 | 5.01 | 9760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 9760.0 | nM | 5.01 | Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reducti... | 35849939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35849939 | 10.1016/j.ejmech.2022.114556 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine