Compound Detail
CHEMBL1688378
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Basic Information
| ChEMBL ID | CHEMBL1688378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQABXXYIDMPKKB-DDHOLCJHSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
0.92
ALogP
8
HBA
3
HBD
110.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.14
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.14 | 8.14 | 7.2 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.93 | 7.93 | 11.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 7.19 | nM | 8.14 | Displacement of [3H]CGS21680 from human adenosine A2A receptor in HEK293 cells | 21286238 |
| Adenosine receptor A2a | Ki | = | 7.19 | nM | 8.14 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... | 22142423 |
| Adenosine receptor A2a | Ki | = | 7.19 | nM | 8.14 | Binding affinity to A2A adenosine receptor | 22104008 |
| Adenosine receptor A3 | Ki | = | 11.8 | nM | 7.93 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 21286238 |
| Adenosine receptor A2a | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human adenosine A2A receptor expressed in CHO cells by cycli... | 21286238 |
| Adenosine receptor A2b | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at human adenosine A2B receptor expressed in CHO cells by cycli... | 21286238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21286238 | 10.1021/ml1001823 | Adenosine receptor A2a | 3 |
| 21286238 | 10.1021/ml1001823 | Adenosine receptor A3 | 2 |
| 21286238 | 10.1021/ml1001823 | Adenosine receptor A1 | 1 |
| 21286238 | 10.1021/ml1001823 | Adenosine receptor A2b | 1 |
| 22142423 | 10.1021/jm201229j | Adenosine receptor A2a | 1 |
| 22142423 | 10.1021/jm201229j | Adenosine receptor A3 | 1 |
| 22142423 | 10.1021/jm201229j | Rattus norvegicus | 1 |
| 22104008 | 10.1021/jm201461q | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine