Compound Detail
CHEMBL2402025
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(S(=O)(=O)O)cc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2402025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWXDUDVELGRJRG-YUBGWGQWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
1.16
ALogP
10
HBA
5
HBD
179.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.92 | 7.92 | 12.1 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.15 | 7.15 | 71.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 12.1 | nM | 7.92 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
| Adenosine receptor A3 | Ki | = | 71.1 | nM | 7.15 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 23789857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A3 | 4 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A2a | 2 |
| 23789857 | 10.1021/jm4007966 | Adenosine receptor A1 | 2 |
Data from ChEMBL 36 via Core Engine