Compound Detail
CHEMBL220200
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL220200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUDALCZPYHIGIR-XVFCMESISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.2
MW (Da)
-1.56
ALogP
12
HBA
7
HBD
244.1
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.46
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | Ki | 5.46 | 5.46 | 3467.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.07 | 5.07 | 8500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells as... | 17302398 |
| P2Y purinoceptor 2 | Ki | = | 3467.37 | nM | 5.46 | Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5... | 29558126 |
| Unchecked | Ki | = | 8500.0 | nM | 5.07 | Inhibition of adenylyl cyclase | 17329110 |
| Unchecked | Ki | = | 8511.38 | nM | 5.07 | Inhibition of adenylyl cyclase | 17329110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29558126 | 10.1021/acs.jmedchem.8b00139 | P2Y purinoceptor 2 | 3 |
| 17329110 | 10.1016/j.bmc.2007.02.014 | Unchecked | 2 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine