Compound Detail
CHEMBL2364736
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CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2364736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEEFBRHXFDJPTA-KWIZKVQNSA-J |
| Parent Compound | CHEMBL336208 |
| Active Moiety | CHEMBL336208 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.3
MW (Da)
-0.91
ALogP
15
HBA
7
HBD
279.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL2497 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 4.5 | nM | 8.35 | Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells st... | 12431066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431066 | 10.1021/jm020251d | Bos taurus | 2 |
| 12431066 | 10.1021/jm020251d | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine