Compound Detail
CHEMBL2113400
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLGWGPUWPWMVPP-HBGPKNEHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
0.70
ALogP
9
HBA
4
HBD
151.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.33 | nM | 9.48 | Binding affinity against adenosine A3 receptor from rat brain. | 7752196 |
| Adenosine receptor A2a | Ki | = | 470.0 | nM | 6.33 | Binding affinity against adenosine A2A receptor from rat brain. | 7752196 |
| Adenosine receptor A1 | Ki | = | 820.0 | nM | 6.09 | Binding affinity against adenosine A1 receptor from rat brain. | 7752196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A1 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A2a | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A3 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptors; A1 & A3 | 1 |
| 7752196 | 10.1021/jm00010a017 | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine