Compound Detail
CHEMBL219779
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[N-]=[N+]=Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL219779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYVGSULTDVJPTN-UAKXSSHOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
-1.56
ALogP
13
HBA
7
HBD
313.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.33 | 6.33 | 467.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 467.0 | nM | 6.33 | Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells as... | 17302398 |
| P2Y purinoceptor 2 | EC50 | = | 1800.0 | nM | 5.75 | Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells as... | 17302398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00452-0 | Multifunctional protein CAD | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 2 | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 4 | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine