Compound Detail
CHEMBL2113521
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
Basic Information
| ChEMBL ID | CHEMBL2113521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPHATOGXVQXFFX-LHNIVKCTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
0.27
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.82
EC50 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 6.15 | 6.15 | 704.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.02 | 5.02 | 9640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 151.0 | nM | 6.82 | Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DP... | 10649980 |
| Adenosine receptor A1 | EC50 | = | 704.0 | nM | 6.15 | Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 ... | 10649980 |
| Adenosine receptor A2a | Ki | = | 9640.0 | nM | 5.02 | Binding affinity for adenosine A2A receptor was determined by displacement of [3... | 10649980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649980 | 10.1021/jm9911231 | Adenosine receptor A1 | 3 |
| 7562937 | 10.1021/jm00020a017 | Human immunodeficiency virus 1 | 1 |
| 7562937 | 10.1021/jm00020a017 | C8166 | 1 |
| 7562937 | 10.1021/jm00020a017 | Adenosine deaminase | 1 |
| 10649980 | 10.1021/jm9911231 | Adenosine receptor A2a | 1 |
| 10649980 | 10.1021/jm9911231 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine