Compound Detail
CHEMBL1161885
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N.O=C(O)CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
Basic Information
| ChEMBL ID | CHEMBL1161885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQBWYPIPGKMHGB-UYMOMCKRSA-N |
| Parent Compound | CHEMBL1200047 |
| Active Moiety | CHEMBL1200047 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.3
MW (Da)
-1.73
ALogP
12
HBA
6
HBD
235.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells as... | 16942026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942026 | 10.1021/jm060485n | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine