Compound Detail
CHEMBL4061617
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Basic Information
| ChEMBL ID | CHEMBL4061617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YISRNQZWXGMCBQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.14
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 6.61 | 6.61 | 247.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.51 | 6.51 | 309.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.41 | 6.41 | 392.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 247.0 | nM | 6.61 | Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... | 28590753 |
| Adenosine receptor A2a | Ki | = | 309.0 | nM | 6.51 | Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell... | 28590753 |
| Adenosine receptor A3 | Ki | = | 392.0 | nM | 6.41 | Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cel... | 28590753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A3 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2a | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A1 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine