Compound Detail
CHEMBL2113468
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Basic Information
| ChEMBL ID | CHEMBL2113468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRSFOARXPSIPGE-XNIJJKJLSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
1.16
ALogP
9
HBA
3
HBD
105.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.23
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.23 | 7.0533 | 59.0 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 7.0 | 7.0 | 99.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.87 | 4.87 | 13500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 59.0 | nM | 7.23 | Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor | 10212125 |
| Adenosine receptor A1 | Ki | = | 59.0 | nM | 7.23 | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... | 9438026 |
| Adenosine receptor A3 | Ki | = | 74.0 | nM | 7.13 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 10212125 |
| Adenosine receptor A1 | EC50 | = | 99.0 | nM | 7.0 | Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor i... | 9438026 |
| Adenosine receptor A1 | Ki | = | 199.0 | nM | 6.7 | Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... | 9438026 |
| Adenosine receptor A2a | Ki | = | 13540.0 | nM | 4.87 | Displacement of [3H]-CGS- 21980 from Adenosine A2A receptor of rat striatal memb... | 10212125 |
| Adenosine receptor A2a | Ki | = | 13500.0 | nM | 4.87 | 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 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A1 | 1 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A2a | 1 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A3 | 1 |
| 10212125 | 10.1021/jm981090+ | Adenosine receptors; A1 & A3 | 1 |
| 9438026 | 10.1021/jm970508l | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine