Compound Detail
CHEMBL495204
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Basic Information
| ChEMBL ID | CHEMBL495204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIEFFPUQDBQGEW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
2.55
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.2
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| P2X purinoceptor 3 CHEMBL4824 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | Ki | 7.94 | 7.94 | 11.5 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 6.31 | nM | 8.2 | Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by F... | 19231180 |
| P2X purinoceptor 3 | Ki | = | 6.31 | nM | 8.2 | Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed ... | - |
| P2X2/P2X3 heterotrimeric receptor | Ki | = | 11.48 | nM | 7.94 | Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells asses... | - |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 12.59 | nM | 7.9 | Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321... | 19231180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231180 | 10.1016/j.bmcl.2009.02.003 | P2X purinoceptor 3 | 1 |
| 19231180 | 10.1016/j.bmcl.2009.02.003 | P2X2/P2X3 heterotrimeric receptor | 1 |
Data from ChEMBL 36 via Core Engine