Compound Detail
CHEMBL362117
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OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL362117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWTDGPJLRKNHEC-BPOYXTRHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.4
MW (Da)
1.90
ALogP
12
HBA
4
HBD
156.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 170.0 | nM | 6.77 | Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expr... | 15341491 |
| Adenosine receptor A1 | Ki | = | 4200.0 | nM | 5.38 | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed ... | 15341491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341491 | 10.1021/jm049682h | Adenosine receptor A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A1 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A2a | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptors; A1 & A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine