Compound Detail
CHEMBL612064
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C#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCN(CC)CC
Basic Information
| ChEMBL ID | CHEMBL612064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQCWMQZGMICAJL-WNEHWFFFSA-N |
| Parent Compound | CHEMBL1198716 |
| Active Moiety | CHEMBL1198716 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.2
MW (Da)
-1.57
ALogP
11
HBA
5
HBD
206.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 6.32 | 6.32 | 480.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 480.0 | nM | 6.32 | Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing ... | 19902968 |
| P2Y purinoceptor 6 | EC50 | = | 1520.0 | nM | 5.82 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpres... | 19902968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19902968 | 10.1021/jm901432g | P2Y purinoceptor 6 | 1 |
| 19902968 | 10.1021/jm901432g | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine