Compound Detail
CHEMBL1615626
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Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL1615626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFLAALLXNFGXRL-WUKNDPDISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.4
MW (Da)
2.03
ALogP
10
HBA
5
HBD
237.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 5.28 | 5.28 | 5250.0 | 1 |
| P2X purinoceptor 5 CHEMBL4942 | IC50 | 5.15 | 5.15 | 7010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 1400.0 | nM | 5.85 | Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells asses... | 35123298 |
| P2X purinoceptor 4 | IC50 | = | 5250.0 | nM | 5.28 | Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... | 35123298 |
| P2X purinoceptor 5 | IC50 | = | 7010.0 | nM | 5.15 | Antagonist activity at human P2X5 receptor expressed in human 1321N1 cells asses... | 35123298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33401207 | 10.1016/j.bmc.2020.115975 | P2X purinoceptor 7 | 3 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | Unchecked | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | HEK293 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | HeLa | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 2 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 4 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 5 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine