Compound Detail
CHEMBL4172715
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Basic Information
| ChEMBL ID | CHEMBL4172715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDRDGNYMUHGIHJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
3.91
ALogP
8
HBA
2
HBD
89.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.82 | 7.82 | 15.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 15.3 | nM | 7.82 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 29909340 |
| Adenosine receptor A2a | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... | 29909340 |
| Adenosine receptor A1 | Ki | = | 71.0 | nM | 7.15 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 29909340 |
| Adenosine receptor A2b | IC50 | = | 91.0 | nM | 7.04 | Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells ... | 29909340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A2a | 1 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A3 | 1 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A2b | 1 |
| 29909340 | 10.1016/j.ejmech.2018.06.020 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine