Compound Detail
CHEMBL590738
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COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL590738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNRBLCLWOFKVDV-JXOAFFINSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
434.2
MW (Da)
-2.61
ALogP
11
HBA
6
HBD
227.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 312.0 | hr | - |
| T1/2 | 11.9 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 20095577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22901672 | 10.1016/j.bmc.2012.07.042 | Serum | 3 |
| 20095577 | 10.1021/jm901450d | P2Y purinoceptor 2 | 1 |
| 20095577 | 10.1021/jm901450d | P2Y purinoceptor 4 | 1 |
| 20095577 | 10.1021/jm901450d | P2Y purinoceptor 6 | 1 |
| 22901672 | 10.1016/j.bmc.2012.07.042 | No relevant target | 1 |
| 22901672 | 10.1016/j.bmc.2012.07.042 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 22901672 | 10.1016/j.bmc.2012.07.042 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
Data from ChEMBL 36 via Core Engine