Compound Detail
CHEMBL1957439
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O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL1957439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSACNDDIZFLUJY-YWTNHNAXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
0.54
ALogP
7
HBA
5
HBD
162.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 2100.0 | nM | 5.68 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 22386981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22386981 | 10.1016/j.bmc.2012.02.012 | P2Y purinoceptor 2 | 2 |
| 22386981 | 10.1016/j.bmc.2012.02.012 | P2Y purinoceptor 6 | 1 |
| 22386981 | 10.1016/j.bmc.2012.02.012 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine