Compound Detail
CHEMBL228111
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=S)[nH]1
Basic Information
| ChEMBL ID | CHEMBL228111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWVUCDCDTDREPN-JZMIEXBBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.4
MW (Da)
-3.42
ALogP
16
HBA
9
HBD
279.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 7.31 | 6.5267 | 49.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 49.0 | nM | 7.31 | Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation ... | 17407275 |
| P2Y purinoceptor 14 | EC50 | = | 49.0 | nM | 7.31 | Agonist activity at human P2Y14 receptor expressed in human COS7 cells | 19502066 |
| P2Y purinoceptor 14 | EC50 | = | 11000.0 | nM | 4.96 | Agonist activity at recombinant human P2Y14 receptor expressed in African green ... | 25868749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17407275 | 10.1021/jm061222w | P2Y purinoceptor 14 | 1 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 2 | 1 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 14 | 1 |
| 25868749 | 10.1016/j.bmc.2015.03.042 | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine