Compound Detail
CHEMBL2113577
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-])CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2113577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLLZWDQEGLBULN-WQDVGBTGSA-M |
| Parent Compound | CHEMBL2219599 |
| Active Moiety | CHEMBL2219599 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
0.86
ALogP
11
HBA
5
HBD
179.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.15 | 6.15 | 712.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.06 | 5.06 | 8780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 712.0 | nM | 6.15 | Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA | 1433217 |
| Adenosine A2 receptor | Ki | = | 8780.0 | nM | 5.06 | 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 | 2 |
| 1433217 | 10.1021/jm00100a020 | Adenosine A2 receptor | 2 |
| 1433217 | 10.1021/jm00100a020 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine