Compound Detail
CHEMBL1784900
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3cccc([N+](=O)[O-])c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1784900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQIPYVWBJKTEKU-FMKGYKFTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
685.2
MW (Da)
-0.39
ALogP
17
HBA
7
HBD
343.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.59 | 5.59 | 2540.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.48 | 5.48 | 3330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 2540.0 | nM | 5.59 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 3330.0 | nM | 5.48 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 4 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 6 | 1 |
| 21528910 | 10.1021/jm101591j | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine