Compound Detail
CHEMBL203958
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc([N+](=O)[O-])cc4)C(=O)Nc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL203958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMUWJCGJJPZQEP-CMCWBKRRSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
636.5
MW (Da)
1.67
ALogP
14
HBA
5
HBD
270.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.05 | 7.05 | 89.1 | 2 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.78 | 6.78 | 168.0 | 3 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.6 | 5.6 | 2530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 89.1 | nM | 7.05 | Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... | 9703463 |
| Adenosine receptor A1 | Ki | = | 89.1 | nM | 7.05 | Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane | 15863334 |
| Adenosine receptor A3 | Ki | = | 168.0 | nM | 6.78 | Binding affinity against rat adenosine A3 receptor expressed in CHO cells using ... | 9703463 |
| Adenosine receptor A3 | Ki | = | 168.0 | nM | 6.78 | Displacement of radioligand [125I]AB-MECA binding at rat A3 receptor expressed i... | 15990306 |
| Adenosine receptor A3 | Ki | = | 168.0 | nM | 6.78 | Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO ce... | 16356715 |
| Adenosine receptor A2a | Ki | = | 2530.0 | nM | 5.6 | Binding affinity against adenosine A2A receptor in rat striatal membranes using ... | 9703463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703463 | 10.1021/jm980147p | Adenosine receptor A1 | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptor A2a | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptor A3 | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptors; A1 & A3 | 1 |
| 9703463 | 10.1021/jm980147p | Adenosine receptor A2a and A3 | 1 |
| 15990306 | 10.1016/j.bmcl.2005.05.122 | Adenosine receptor A3 | 1 |
| 15863334 | 10.1016/j.bmcl.2005.03.028 | Adenosine receptor A1 | 1 |
| 16356715 | 10.1016/j.bmcl.2005.11.063 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine