Compound Detail
CHEMBL118007
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Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(CP(=O)(O)O)c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL118007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKJAONLVCOKUIC-VHEBQXMUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.3
MW (Da)
2.36
ALogP
8
HBA
7
HBD
247.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in X... | 11462975 |
| P2X purinoceptor 3 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of inward ion current elicited by ATP was determined at recombinant P... | 11462975 |
| P2X purinoceptor 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in X... | 11462975 |
| P2Y purinoceptor 1 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte m... | 11462975 |
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 |
Data from ChEMBL 36 via Core Engine