Compound Detail
CHEMBL2180137
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Basic Information
| ChEMBL ID | CHEMBL2180137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGVCOYMLGBNCDW-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
317.3
MW (Da)
5.27
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 6.72 | 6.72 | 189.0 | 2 |
| P2X purinoceptor 4 CHEMBL2176849 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| P2X purinoceptor 4 CHEMBL2818 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 5.19 | 5.19 | 6520.0 | 1 |
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 4 | IC50 | = | 189.0 | nM | 6.72 | Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as... | 23075067 |
| P2X purinoceptor 4 | IC50 | = | 189.0 | nM | 6.72 | Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... | 24411477 |
| P2X purinoceptor 4 | IC50 | = | 1770.0 | nM | 5.75 | Antagonist activity at mouse P2X4 receptor by cell-based calcium influx assay | 23075067 |
| P2X purinoceptor 4 | IC50 | = | 2100.0 | nM | 5.68 | Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay | 23075067 |
| P2X purinoceptor 1 | IC50 | = | 6520.0 | nM | 5.19 | Antagonist activity at human P2X1 receptor by cell-based calcium influx assay | 23075067 |
| P2X purinoceptor 3 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at human P2X3 receptor by cell-based calcium influx assay | 23075067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 4 | 5 |
| 23075067 | 10.1021/jm300845v | Unchecked | 4 |
| 23075067 | 10.1021/jm300845v | No relevant target | 3 |
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 7 | 2 |
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 3 | 2 |
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 2 | 2 |
| 24411477 | 10.1016/j.bmc.2013.12.035 | P2X purinoceptor 4 | 2 |
| 23075067 | 10.1021/jm300845v | P2X purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine