Compound Detail
CHEMBL215783
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Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
Basic Information
| ChEMBL ID | CHEMBL215783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHGDTDPUVDFPIL-ZOQUXTDFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.2
MW (Da)
-2.49
ALogP
13
HBA
6
HBD
253.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.25 | 6.25 | 564.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.54 | 5.54 | 2920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 564.0 | nM | 6.25 | Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
| P2Y purinoceptor 4 | EC50 | = | 2920.0 | nM | 5.54 | Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 6 | 3 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 2 | 1 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine