Compound Detail
CHEMBL494159
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
Basic Information
| ChEMBL ID | CHEMBL494159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LASOJZQWBVFRTA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.3
MW (Da)
3.38
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Ki 2 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL4824 | Ki | 7.93 | 7.93 | 11.8 | 1 |
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | Ki | 7.57 | 7.57 | 26.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | Ki | = | 11.75 | nM | 7.93 | Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed ... | - |
| P2X purinoceptor 3 | IC50 | = | 12.59 | nM | 7.9 | Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR | 19231178 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 25.12 | nM | 7.6 | Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR | 19231178 |
| P2X2/P2X3 heterotrimeric receptor | Ki | = | 26.92 | nM | 7.57 | Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells asses... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231178 | 10.1016/j.bmcl.2009.01.097 | P2X purinoceptor 3 | 1 |
| 19231178 | 10.1016/j.bmcl.2009.01.097 | P2X2/P2X3 heterotrimeric receptor | 1 |
Data from ChEMBL 36 via Core Engine