Compound Detail
CHEMBL4455344
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Basic Information
| ChEMBL ID | CHEMBL4455344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZDRDRRVIDEBHK-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
343.8
MW (Da)
3.82
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.76
EC50 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.56 | 6.56 | 276.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.95 | 5.95 | 1120.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.83 | 5.83 | 1490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 17.4 | nM | 7.76 | Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... | 30568760 |
| Adenosine receptor A3 | EC50 | = | 276.0 | nM | 6.56 | Antagonist activity at human A3AR expressed in CHO cells assessed as suppression... | 30568760 |
| Adenosine receptor A1 | Ki | = | 1120.0 | nM | 5.95 | Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO ce... | 30568760 |
| Adenosine receptor A2a | Ki | = | 1340.0 | nM | 5.87 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 30568760 |
| Alpha-2C adrenergic receptor | Ki | = | 1490.0 | nM | 5.83 | Displacement of [3H]Rauwolscine from human alpha 2C adrenergic receptor expresse... | 30568760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A3 | 2 |
| 30568760 | 10.1039/C8MD00317C | Alpha-2C adrenergic receptor | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A2a | 1 |
| 30568760 | 10.1039/C8MD00317C | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine