Compound Detail
CHEMBL1957448
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CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(CCP(=O)(O)O)C[C@H]23)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1957448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDNCWJGHLRKAEI-KTDYEEOVSA-N |
| Parent Compound | CHEMBL1963180 |
| Active Moiety | CHEMBL1963180 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
332.2
MW (Da)
-1.61
ALogP
6
HBA
5
HBD
152.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 22386981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22386981 | 10.1016/j.bmc.2012.02.012 | P2Y purinoceptor 2 | 2 |
Data from ChEMBL 36 via Core Engine