Compound Detail
CHEMBL2163566
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O=P([O-])([O-])OCC(Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2163566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAPDCXKPTQHDMA-GNIAVPHASA-L |
| Parent Compound | CHEMBL2219951 |
| Active Moiety | CHEMBL2219951 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.9
MW (Da)
0.22
ALogP
11
HBA
6
HBD
192.3
PSA (Ų)
0.17
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibit... | 22738238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22738238 | 10.1021/jm3004834 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine