Compound Detail
CHEMBL2113557
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(SC)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIHRRULXBCUMIP-MOROJQBDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
556.4
MW (Da)
1.13
ALogP
10
HBA
4
HBD
134.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.67 | 5.67 | 2140.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.49 | 5.49 | 3210.0 | 1 |
| Equilibrative nucleoside transporter 1 CHEMBL4604 | Ki | 4.3 | 4.3 | 49500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.3 | nM | 8.64 | Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-... | 7932588 |
| Adenosine receptor A1 | Ki | = | 2140.0 | nM | 5.67 | Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat... | 7932588 |
| Adenosine receptor A2a | Ki | = | 3210.0 | nM | 5.49 | Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168... | 7932588 |
| Equilibrative nucleoside transporter 1 | Ki | = | 49500.0 | nM | 4.3 | Inhibition of [3H]S-(4-Nitrobenzyl)-6-thioinosine binding to adenosine uptake si... | 7932588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A3 | 2 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A1 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a | 1 |
| 7932588 | 10.1021/jm00047a018 | Equilibrative nucleoside transporter 1 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptors; A1 & A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine