Compound Detail
CHEMBL604356
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O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCC/N=C(\S)Nc1ccc(N=C=S)cc1
Basic Information
| ChEMBL ID | CHEMBL604356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQKRDVRPTVEVOT-IFEJDVHESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
768.9
MW (Da)
3.15
ALogP
14
HBA
8
HBD
220.5
PSA (Ų)
0.03
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.33 | 9.33 | 0.5 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.72 | 6.72 | 191.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.47 | nM | 9.33 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | Ki | = | 0.469 | nM | 9.33 | Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... | 2709373 |
| Adenosine A2 receptor | Ki | = | 191.0 | nM | 6.72 | Inhibition of [3H]N-ethyladenosine-5'-uronamide binding to Adenosine A2 receptor... | 2709373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2709373 | 10.1021/jm00125a019 | Adenosine receptor A1 | 4 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
| 2709373 | 10.1021/jm00125a019 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine