Compound Detail
CHEMBL4561796
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Nc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL4561796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRXXFATUFZRCKI-IRYUZJHDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
2.38
ALogP
8
HBA
4
HBD
122.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.85 | 7.85 | 14.2 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.22 | 7.22 | 60.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 14.2 | nM | 7.85 | Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 ... | 32271569 |
| Adenosine receptor A3 | Ki | = | 60.4 | nM | 7.22 | Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 ... | 32271569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A3 | 2 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A1 | 1 |
| 32271569 | 10.1021/acs.jmedchem.0c00235 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine