Compound Detail
CHEMBL223739
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CONc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL223739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEVVENMHWBPFQV-BGIGGGFGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
-0.05
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.55 | 5.55 | 2790.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.4 | 5.4 | 3960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 17309246 |
| Adenosine receptor A1 | Ki | = | 2790.0 | nM | 5.55 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 17309246 |
| Adenosine receptor A2a | Ki | = | 3960.0 | nM | 5.4 | Displacement of [3H]NECA from human recombinant adenosine A2A 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