Compound Detail
CHEMBL2113424
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Basic Information
| ChEMBL ID | CHEMBL2113424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUBLKCBQFVQEOG-SCFUHWHPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
0.96
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.39 | 7.83 | 4.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.61 | 5.61 | 2450.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.38 | 5.38 | 4180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4.03 | nM | 8.39 | Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain | 2995663 |
| Adenosine receptor A1 | Ki | = | 53.5 | nM | 7.27 | Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DP... | 10649980 |
| Adenosine A2 receptor | Ki | = | 2450.0 | nM | 5.61 | Displacement of [3H]-NECA from adenosine A2 receptor of rat striatal membrane | 2995663 |
| Adenosine receptor A2a | Ki | = | 4180.0 | nM | 5.38 | Binding affinity for adenosine A2A receptor was determined by displacement of [3... | 10649980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999397 | 10.1021/jm00149a016 | Albumin | 2 |
| 2999397 | 10.1021/jm00149a016 | ADMET | 1 |
| 2999397 | 10.1021/jm00149a016 | Unchecked | 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 |
| 2995663 | 10.1021/jm00148a001 | Adenosine receptor A1 | 1 |
| 2995663 | 10.1021/jm00148a001 | Adenosine A2 receptor | 1 |
| 2995663 | 10.1021/jm00148a001 | No relevant target | 1 |
| 2995663 | 10.1021/jm00148a001 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine