Compound Detail
CHEMBL374685
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Basic Information
| ChEMBL ID | CHEMBL374685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNJMSJMYTVMMGS-LSCFUAHRSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
-0.36
ALogP
10
HBA
4
HBD
148.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.03
EC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.27 | 7.27 | 54.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.66 | 6.66 | 221.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.46 | 5.46 | 3490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9.3 | nM | 8.03 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A2a | Ki | = | 17.0 | nM | 7.77 | Binding affinity towards adenosine A2A receptor in rat brain striatum | 11170643 |
| Adenosine receptor A3 | Ki | = | 54.2 | nM | 7.27 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
| Adenosine receptor A1 | Ki | = | 130.0 | nM | 6.89 | Binding affinity towards adenosine A1 receptor in rat brain cortex | 11170643 |
| Adenosine receptor A1 | Ki | = | 221.0 | nM | 6.66 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
| Adenosine receptor A2b | EC50 | = | 3490.0 | nM | 5.46 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A1 | 1 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A1 | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine