Compound Detail
CHEMBL220334
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CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](C(=O)NC)[C@@H](O)[C@H]4O)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL220334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLIROBBEBWFIPT-UGCAPWQASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
1.30
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.5 | 4.5 | 31700.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.32 | 4.32 | 48100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 55.0 | nM | 7.26 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 17309246 |
| Adenosine receptor A2a | Ki | = | 31700.0 | nM | 4.5 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 17309246 |
| Adenosine receptor A1 | Ki | = | 48100.0 | nM | 4.32 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 17309246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17309246 | 10.1021/jm060963u | Adenosine receptor A1 | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptor A2a | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptor A3 | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptors; A1 & A3 | 1 |
| 17309246 | 10.1021/jm060963u | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine