Compound Detail
CHEMBL428387
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O=c1c2cccnc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL428387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEYRTMIPLQLMMQ-PRULPYPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.2
MW (Da)
-0.64
ALogP
12
HBA
6
HBD
244.4
PSA (Ų)
0.24
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay | 17011188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17011188 | 10.1016/j.bmcl.2006.09.017 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine