Compound Detail
CHEMBL226713
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@]3(O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL226713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIDNNWOFQMQOHD-HWEKWTFHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.3
MW (Da)
-4.79
ALogP
16
HBA
9
HBD
297.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 6.06 | 6.06 | 880.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 880.0 | nM | 6.06 | Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation ... | 17407275 |
| P2Y purinoceptor 14 | EC50 | = | 880.0 | nM | 6.06 | Agonist activity at human P2Y14 receptor expressed in human COS7 cells | 19502066 |
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 14 | 1 |
| 19502066 | 10.1016/j.bmc.2009.05.024 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine