Compound Detail
CHEMBL474886
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL474886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XACAXTUDTIBBSW-FMKGYKFTSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
1
Known Names
Molecular Properties
640.2
MW (Da)
-0.30
ALogP
15
HBA
7
HBD
299.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.72 | 5.6667 | 1890.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 1890.0 | nM | 5.72 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 2 | EC50 | = | 1890.0 | nM | 5.72 | Agonist activity at human P2Y2 | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 2760.0 | nM | 5.56 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 2 |
| 21528910 | 10.1021/jm101591j | No relevant target | 2 |
| 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 4 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine