Compound Detail
CHEMBL2113516
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Basic Information
| ChEMBL ID | CHEMBL2113516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFAZOYNYIUQLKY-BPGGGUHBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
0.01
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.96 | 6.96 | 109.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.18 | 5.18 | 6550.0 | 1 |
| Adenosine deaminase CHEMBL2966 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 109.0 | nM | 6.96 | Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DP... | 10649980 |
| Adenosine receptor A2a | Ki | = | 6550.0 | nM | 5.18 | Binding affinity for adenosine A2A receptor was determined by displacement of [3... | 10649980 |
| Adenosine deaminase | Ki | = | 100000.0 | nM | 4.0 | Inhibition calf intestine adenosine deaminase | 7562937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine