Compound Detail
CHEMBL519991
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COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL519991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRBUKMYVKOITTQ-ZOQUXTDFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
578.1
MW (Da)
-1.73
ALogP
15
HBA
7
HBD
299.9
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.57 | 5.57 | 2700.0 | 2 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.4 | 5.4 | 3950.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 2700.0 | nM | 5.57 | Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 4 | EC50 | = | 2700.0 | nM | 5.57 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 3950.0 | nM | 5.4 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 2 | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 2 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 4 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 6 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 4 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine