Compound Detail
CHEMBL2113472
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Basic Information
| ChEMBL ID | CHEMBL2113472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDCVVSOKHMEOPN-SCFUHWHPSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
0.80
ALogP
9
HBA
4
HBD
117.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.33
EC50 1 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.33 | 5.085 | 4640.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 4.86 | 4.86 | 13900.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4640.0 | nM | 5.33 | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... | 9438026 |
| Adenosine receptor A1 | EC50 | = | 13900.0 | nM | 4.86 | Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor i... | 9438026 |
| Adenosine receptor A1 | Ki | = | 14300.0 | nM | 4.84 | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... | 9438026 |
| Adenosine receptor A2a | Ki | = | 14500.0 | nM | 4.84 | 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