Compound Detail
CHEMBL2113387
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Basic Information
| ChEMBL ID | CHEMBL2113387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSRMUJPYUHDISF-DNNBLBMLSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
0.79
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
EC50 1 meas. best 4.7
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.8 | 7.285 | 16.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.29 | 5.29 | 5120.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes | 3373486 |
| Adenosine receptor A1 | Ki | = | 169.0 | nM | 6.77 | Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DP... | 10649980 |
| Adenosine receptor A1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A... | 3373486 |
| Adenosine receptor A2a | Ki | = | 5120.0 | nM | 5.29 | Binding affinity for adenosine A2A receptor was determined by displacement of [3... | 10649980 |
| Adenosine A2 receptor | Ki | = | 6800.0 | nM | 5.17 | Displacement of [3H]NECA from A2-receptor of rat striatal membranes | 3373486 |
| Adenosine A2 receptor | EC50 | = | 20000.0 | nM | 4.7 | Stimulation of adenylate cyclase activity in human platelet membrane at A2 recep... | 3373486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3373486 | 10.1021/jm00401a018 | Adenosine receptor A1 | 3 |
| 3373486 | 10.1021/jm00401a018 | Adenosine A2 receptor | 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 A1 | 1 |
| 10649980 | 10.1021/jm9911231 | Adenosine receptor A2a | 1 |
| 10649980 | 10.1021/jm9911231 | Adenosine receptors; A1 & A2a | 1 |
| 3373486 | 10.1021/jm00401a018 | Unchecked | 1 |
| 3373486 | 10.1021/jm00401a018 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine