Compound Detail
CHEMBL2113465
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2113465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHMPIASZRJDSQE-WWMDGMSNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
950.3
MW (Da)
-3.96
ALogP
25
HBA
12
HBD
497.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 9800.0 | nM | 5.01 | Agonist activity evaluated as change in the level of cytosolic calcium in 1321N ... | 11206448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206448 | 10.1016/s0960-894x(00)00612-0 | P2Y purinoceptor 1 | 1 |
| 11206448 | 10.1016/s0960-894x(00)00612-0 | P2Y purinoceptor 2 | 1 |
| 11206448 | 10.1016/s0960-894x(00)00612-0 | P2Y purinoceptor 4 | 1 |
| 11206448 | 10.1016/s0960-894x(00)00612-0 | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine