Compound Detail
CHEMBL3261376
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C#CCCNC(=O)COc1ccc(CCCO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3261376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFDQWGJBBWWSOY-RLLPEYFOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
742.5
MW (Da)
-0.88
ALogP
15
HBA
8
HBD
307.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.96 | 6.96 | 109.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.74 | 6.74 | 183.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... | 24712832 |
| P2Y purinoceptor 2 | EC50 | = | 109.0 | nM | 6.96 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 24712832 |
| P2Y purinoceptor 6 | EC50 | = | 183.0 | nM | 6.74 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 24712832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24712832 | 10.1021/jm500367e | P2Y purinoceptor 2 | 1 |
| 24712832 | 10.1021/jm500367e | P2Y purinoceptor 4 | 1 |
| 24712832 | 10.1021/jm500367e | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine