Compound Detail
CHEMBL3351026
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Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3351026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFXOOUIFEYBRMQ-CXKSGAPPSA-L |
| Parent Compound | CHEMBL3558647 |
| Active Moiety | CHEMBL3558647 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
0.50
ALogP
13
HBA
5
HBD
212.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 5.63 | 5.63 | 2360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 2360.0 | nM | 5.63 | Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes | 10479295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479295 | 10.1021/jm990158y | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine