Compound Detail
CHEMBL215294
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O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL215294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEUHNFHNNANEAJ-DTZQCDIJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.3
MW (Da)
-1.26
ALogP
12
HBA
5
HBD
224.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 7.16 | 7.16 | 70.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 70.0 | nM | 7.16 | Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
| P2Y purinoceptor 6 | EC50 | = | 70.0 | nM | 7.16 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 20446735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 2 | 3 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 4 | 2 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 6 | 1 |
| 20446735 | 10.1021/jm100287t | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine