Compound Detail
CHEMBL2364548
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S(=O)([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2364548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYEFPEJJPNYEHO-KHXPSBENSA-M |
| Parent Compound | CHEMBL411732 |
| Active Moiety | CHEMBL411732 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
-0.57
ALogP
11
HBA
5
HBD
179.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.13
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gerbillinae CHEMBL612671 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.13 | 7.13 | 74.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gerbillinae | IC50 | = | 63.0 | nM | 7.2 | In vitro inhibition of synaptic potential in the hippocampal formation (synaptic... | 1433217 |
| Rattus norvegicus | IC50 | = | 74.0 | nM | 7.13 | In vitro inhibition of synaptic potential in the hippocampal formation (synaptic... | 1433217 |
| Adenosine receptor A1 | Ki | = | 74.0 | nM | 7.13 | Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA | 1433217 |
| Adenosine receptor A1 | Ki | = | 74.0 | nM | 7.13 | Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor | 1433217 |
| Adenosine A2 receptor | Ki | = | 8900.0 | nM | 5.05 | Affinity for adenosine A2 receptor at rat striatal membrane using 5 nM [3H]CGS-2... | 1433217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433217 | 10.1021/jm00100a020 | Adenosine receptor A1 | 3 |
| 1433217 | 10.1021/jm00100a020 | Adenosine A2 receptor | 2 |
| 1433217 | 10.1021/jm00100a020 | Rattus norvegicus | 1 |
| 1433217 | 10.1021/jm00100a020 | Gerbillinae | 1 |
| 1433217 | 10.1021/jm00100a020 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine