Compound Detail
CHEMBL304765
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Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c2c(c1O)COP(=O)(O)OC2
Basic Information
| ChEMBL ID | CHEMBL304765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGJCEYXTBFQGRQ-WUKNDPDISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
2.15
ALogP
11
HBA
4
HBD
222.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 4.99 | 4.99 | 10200.0 | 2 |
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 4.23 | 4.23 | 58300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in X... | 11462975 |
| P2X purinoceptor 1 | IC50 | = | 10200.0 | nM | 4.99 | Compound was tested in a functional ion channel assay of ATP-induced current at ... | 9632352 |
| P2X purinoceptor 3 | IC50 | = | 58300.0 | nM | 4.23 | Inhibition of inward ion current elicited by ATP was determined at recombinant P... | 11462975 |
| P2X purinoceptor 3 | IC50 | = | 58300.0 | nM | 4.23 | Compound was tested in a functional ion channel assay of ATP-induced current at ... | 9632352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 7 | 3 |
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 1 | 1 |
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 2 | 1 |
| 11462975 | 10.1021/jm9904203 | P2X purinoceptor 3 | 1 |
| 11462975 | 10.1021/jm9904203 | P2Y purinoceptor 1 | 1 |
| 9632352 | 10.1021/jm980183o | P2X purinoceptor 1 | 1 |
| 9632352 | 10.1021/jm980183o | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine