Compound Detail
CHEMBL2374468
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)OC)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2374468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZYWXQAVPFKJRQ-QPXQOZNCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
-0.08
ALogP
12
HBA
5
HBD
186.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.9 | 5.9 | 1257.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 9.0 | nM | 8.05 | Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal mem... | 2362269 |
| Adenosine receptor A1 | Ki | = | 1257.0 | nM | 5.9 | Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreat... | 2362269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2362269 | 10.1021/jm00169a015 | Adenosine receptor A1 | 1 |
| 2362269 | 10.1021/jm00169a015 | Adenosine A2 receptor | 1 |
| 2362269 | 10.1021/jm00169a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine