Compound Detail
CHEMBL400782
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C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL400782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKAKDOUFCOQHOJ-RAPCHXAISA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
385.8
MW (Da)
-0.32
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.89
EC50 1 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.81 | 7.81 | 15.5 | 1 |
| A1 adenosine receptor CHEMBL1075029 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| A1 adenosine receptor CHEMBL1075029 | EC50 | 5.56 | 5.56 | 2760.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.35 | 5.35 | 4470.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.72 | 4.72 | 18900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane | 17933541 |
| Adenosine receptor A1 | Ki | = | 15.5 | nM | 7.81 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 17933541 |
| A1 adenosine receptor | Ki | = | 67.0 | nM | 7.17 | Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane | 17933541 |
| A1 adenosine receptor | EC50 | = | 2760.0 | nM | 5.56 | Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as s... | 17933541 |
| Adenosine receptor A2b | Ki | = | 4470.0 | nM | 5.35 | Agonist activity at human recombinant adenosine A2B receptor expressed in CHO ce... | 17933541 |
| Adenosine receptor A3 | Ki | = | 18900.0 | nM | 4.72 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 17933541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17933541 | 10.1016/j.bmc.2007.09.035 | A1 adenosine receptor | 4 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A1 | 3 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Unchecked | 2 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A2a | 1 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A3 | 1 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A2b | 1 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine