Compound Detail
CHEMBL393100
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O=c1c2ccccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL393100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNYFQXUDSXOXNV-HKUMRIAESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.2
MW (Da)
-0.04
ALogP
11
HBA
6
HBD
231.5
PSA (Ų)
0.25
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.15 | 5.15 | 7043.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay | 17011188 |
| P2Y purinoceptor 4 | EC50 | = | 7043.0 | nM | 5.15 | Agonist activity at human cloned P2Y4 receptor expressed in human 1321N1 by FLIP... | 17011188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17011188 | 10.1016/j.bmcl.2006.09.017 | P2Y purinoceptor 2 | 1 |
| 17011188 | 10.1016/j.bmcl.2006.09.017 | P2Y purinoceptor 1 | 1 |
| 17011188 | 10.1016/j.bmcl.2006.09.017 | P2Y purinoceptor 4 | 1 |
| 17011188 | 10.1016/j.bmcl.2006.09.017 | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine