Compound Detail
CHEMBL574212
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CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@H]5[C@H](O)[C@H](O)[C@@]6(C(=O)NC)C[C@H]56)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
Basic Information
| ChEMBL ID | CHEMBL574212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJRYADSSKIBSOD-HMXAIGQHSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1125.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.02
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.76 | 7.76 | 17.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.33 | 5.33 | 4730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 1.09 | nM | 8.96 | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... | 19499950 |
| Adenosine receptor A3 | Ki | = | 9.62 | nM | 8.02 | Binding affinity to rat adenosine A3 receptor expressed in CHO cells | 19499950 |
| Adenosine receptor A3 | Ki | = | 17.2 | nM | 7.76 | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... | 19499950 |
| Adenosine receptor A2a | Ki | = | 4730.0 | nM | 5.33 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... | 19499950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19499950 | 10.1021/jm900426g | Adenosine receptor A3 | 4 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A1 | 1 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine