Compound Detail
CHEMBL240043
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COc1cccc2sc([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)nc12
Basic Information
| ChEMBL ID | CHEMBL240043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZJPLMUJKOROQY-FAQVLOEFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
537.3
MW (Da)
0.81
ALogP
12
HBA
6
HBD
231.6
PSA (Ų)
0.24
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 700.0 | nM | 6.16 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay | 17079144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17079144 | 10.1016/j.bmcl.2006.10.038 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine