Compound Detail
CHEMBL2163558
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O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2163558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJQJJFLJOIQNJX-DEHVKTTJSA-L |
| Parent Compound | CHEMBL1812058 |
| Active Moiety | CHEMBL1812058 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
415.3
MW (Da)
-0.09
ALogP
10
HBA
5
HBD
172.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 100.0 | nM | 7.0 | 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