Compound Detail
CHEMBL4177249
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Basic Information
| ChEMBL ID | CHEMBL4177249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCGGJXHWTYMESK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.52
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.21
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.94 | 5.94 | 1140.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 6.2 | nM | 8.21 | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfecte... | 29614417 |
| Adenosine receptor A1 | IC50 | = | 32.0 | nM | 7.5 | Antagonist activity at recombinant human adenosine A1 receptor transfected in CH... | 29614417 |
| Adenosine receptor A3 | Ki | = | 1140.0 | nM | 5.94 | Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfecte... | 29614417 |
| Adenosine receptor A2a | Ki | = | 2400.0 | nM | 5.62 | Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfect... | 29614417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A1 | 5 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Unchecked | 2 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptors; A1 & A3 | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A3 | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A2b | 1 |
| 29614417 | 10.1016/j.ejmech.2018.03.067 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine