Compound Detail
CHEMBL454230
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)C[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL454230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBRQZJDFQWHINU-SELJRJPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
710.3
MW (Da)
-3.53
ALogP
19
HBA
10
HBD
369.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.45 | 5.45 | 3540.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.37 | 5.37 | 4320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 3540.0 | nM | 5.45 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 4 | EC50 | = | 4320.0 | nM | 5.37 | Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... | 18514530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 2 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 4 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine