Compound Detail
CHEMBL3103371
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Basic Information
| ChEMBL ID | CHEMBL3103371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOBBOVRZEZSALX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
4.91
ALogP
1
HBA
0
HBD
23.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.1 | 5.1 | 7980.0 | 1 |
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| P2X purinoceptor 1 CHEMBL2094 | IC50 | 4.68 | 4.68 | 20700.0 | 1 |
| P2X purinoceptor 4 CHEMBL2818 | IC50 | 4.02 | 4.02 | 95800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 7980.0 | nM | 5.1 | Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells asses... | 24411477 |
| P2X purinoceptor 4 | IC50 | = | 13700.0 | nM | 4.86 | Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... | 24411477 |
| P2X purinoceptor 1 | IC50 | = | 20700.0 | nM | 4.68 | Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells asses... | 24411477 |
| P2X purinoceptor 4 | IC50 | = | 95800.0 | nM | 4.02 | Antagonist activity at rat P2X4 receptor assessed as inhibition of ATP-induced c... | 24411477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24411477 | 10.1016/j.bmc.2013.12.035 | P2X purinoceptor 4 | 4 |
| 24411477 | 10.1016/j.bmc.2013.12.035 | P2X purinoceptor 7 | 2 |
| 24411477 | 10.1016/j.bmc.2013.12.035 | P2X purinoceptor 2 | 2 |
| 24411477 | 10.1016/j.bmc.2013.12.035 | Unchecked | 1 |
| 24411477 | 10.1016/j.bmc.2013.12.035 | P2X purinoceptor 3 | 1 |
| 24411477 | 10.1016/j.bmc.2013.12.035 | P2X purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine