Compound Detail
CHEMBL2113642
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C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWOFFQFUIACMEG-JYURXASOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
1.70
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2700.0 | nM | 5.57 | Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... | 15743197 |
| Adenosine receptor A2a | Ki | = | 3200.0 | nM | 5.5 | Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine stria... | 15743197 |
| Adenosine receptor A1 | Ki | = | 4300.0 | nM | 5.37 | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... | 15743197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743197 | 10.1021/jm049408n | Adenosine receptor A1 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine