Compound Detail
CHEMBL1161881
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C=CCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.N
Basic Information
| ChEMBL ID | CHEMBL1161881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMRWJMURAPNTPB-VYFIMUGFSA-N |
| Parent Compound | CHEMBL1199952 |
| Active Moiety | CHEMBL1199952 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
-0.63
ALogP
11
HBA
5
HBD
197.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 560.0 | nM | 6.25 | 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