Compound Detail
CHEMBL363458
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL363458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIQBKQNBKDSJOA-PSNVSEBLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
676.5
MW (Da)
3.06
ALogP
12
HBA
4
HBD
156.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.96 | 6.96 | 109.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 52.0 | nM | 7.28 | Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expr... | 15341491 |
| Adenosine receptor A3 | Ki | = | 109.0 | nM | 6.96 | Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expr... | 15341491 |
| Adenosine receptor A1 | Ki | = | 770.0 | nM | 6.11 | 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