Compound Detail
CHEMBL280982
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Basic Information
| ChEMBL ID | CHEMBL280982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTVJUPYVJXQCDT-VQHVLOKHSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
1.16
ALogP
8
HBA
0
HBD
80.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.75 | 7.75 | 18.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.71 | 6.71 | 197.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.02 | 4.9133 | 9600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 18.0 | nM | 7.75 | Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat b... | 9435909 |
| Adenosine receptor A2a | Ki | = | 18.0 | nM | 7.75 | Binding affinity to A2A receptor in rat brain striatal membrane by radioligand d... | 23281824 |
| Adenosine A2 receptor | Ki | = | 197.0 | nM | 6.71 | Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... | 8496902 |
| Adenosine receptor A1 | Ki | = | 9600.0 | nM | 5.02 | Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cort... | 9435909 |
| Adenosine receptor A1 | Ki | = | 13800.0 | nM | 4.86 | Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain co... | 9435909 |
| Adenosine receptor A1 | Ki | = | 13790.0 | nM | 4.86 | Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... | 8496902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435909 | 10.1021/jm970515+ | Adenosine receptor A1 | 2 |
| 9435909 | 10.1021/jm970515+ | Adenosine receptor A2a | 1 |
| 9435909 | 10.1021/jm970515+ | Adenosine receptors; A1 & A2a | 1 |
| 8496902 | 10.1021/jm00062a005 | Adenosine receptor A1 | 1 |
| 8496902 | 10.1021/jm00062a005 | Adenosine A2 receptor | 1 |
| 8496902 | 10.1021/jm00062a005 | Adenosine receptors; A1 & A2 | 1 |
| 23281824 | 10.1021/jm301686s | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine