Compound Detail
CHEMBL1162553
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CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
Basic Information
| ChEMBL ID | CHEMBL1162553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIRYSGIWTQTDST-VYFIMUGFSA-N |
| Parent Compound | CHEMBL1199702 |
| Active Moiety | CHEMBL1199702 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
0.19
ALogP
11
HBA
5
HBD
189.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing ... | 19902968 |
| P2Y purinoceptor 6 | EC50 | = | 9100.0 | nM | 5.04 | 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 |
| 19902968 | 10.1021/jm901432g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine