Compound Detail
CHEMBL2113478
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Basic Information
| ChEMBL ID | CHEMBL2113478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFIBJYVITGFRFB-XIDUGBJDSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
-0.38
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.49
EC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.49 | 6.49 | 326.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 5.82 | 5.82 | 1530.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.79 | 4.79 | 16400.0 | 1 |
| Adenosine deaminase CHEMBL2966 | Ki | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 326.0 | nM | 6.49 | Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DP... | 10649980 |
| Adenosine receptor A1 | EC50 | = | 1530.0 | nM | 5.82 | Stimulation of [35S]GTP-gamma-S, binding to rat brain membranes by adenosine A1 ... | 10649980 |
| Adenosine receptor A2a | Ki | = | 16400.0 | nM | 4.79 | Binding affinity for adenosine A2A receptor was determined by displacement of [3... | 10649980 |
| Adenosine deaminase | Ki | = | 38000.0 | nM | 4.42 | Inhibition calf intestine adenosine deaminase | 7562937 |
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