Compound Detail
CHEMBL2113470
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Basic Information
| ChEMBL ID | CHEMBL2113470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCLSNNMFXOWOIM-XNIJJKJLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
0.02
ALogP
9
HBA
4
HBD
117.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.36
EC50 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.36 | 5.97 | 440.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 5.88 | 5.88 | 1330.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.34 | 4.34 | 45500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 440.0 | nM | 6.36 | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... | 9438026 |
| Adenosine receptor A1 | EC50 | = | 1330.0 | nM | 5.88 | Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor i... | 9438026 |
| Adenosine receptor A1 | Ki | = | 2600.0 | nM | 5.58 | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... | 9438026 |
| Adenosine receptor A2a | Ki | = | 45500.0 | nM | 4.34 | Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the rad... | 9438026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438026 | 10.1021/jm970508l | Adenosine receptor A1 | 4 |
| 9438026 | 10.1021/jm970508l | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine