Compound Detail
CHEMBL1784889
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CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1784889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMSKYAZAKPGTPK-CFRASDGPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
767.3
MW (Da)
-4.42
ALogP
20
HBA
11
HBD
398.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.72 | 5.72 | 1890.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.26 | 5.26 | 5460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 910.0 | nM | 6.04 | Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 2 | EC50 | = | 1890.0 | nM | 5.72 | Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 ce... | 21528910 |
| P2Y purinoceptor 6 | EC50 | = | 5460.0 | nM | 5.26 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 21528910 |
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 |
Data from ChEMBL 36 via Core Engine