Compound Detail
CHEMBL1198849
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CO/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1198849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFCPDJMYRHCAHH-ZOQUXTDFSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.2
MW (Da)
-2.40
ALogP
13
HBA
7
HBD
268.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 7.6 | 7.6 | 25.0 | 2 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.55 | 7.55 | 28.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.89 | 6.89 | 130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 4 | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 26161252 |
| P2Y purinoceptor 2 | EC50 | = | 28.0 | nM | 7.55 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 28.0 | nM | 7.55 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 26161252 |
| P2Y purinoceptor 6 | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 6 | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 26161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 4 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 6 | 1 |
| 26161252 | 10.1039/c3md00132f | P2Y purinoceptor 6 | 1 |
| 26161252 | 10.1039/c3md00132f | P2Y purinoceptor 2 | 1 |
| 26161252 | 10.1039/c3md00132f | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine