Compound Detail
CHEMBL2111655
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CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H](O)CO)[C@@H]1C#Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2111655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNHTXFKIIFAXOV-DKXKJSFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.24
ALogP
7
HBA
3
HBD
108.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.83 | 4.83 | 14800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 520.0 | nM | 6.28 | Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK... | 10447949 |
| Adenosine receptor A1 | Ki | = | 14800.0 | nM | 4.83 | Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membrane | 10447949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10447949 | 10.1021/jm980688e | Adenosine receptor A1 | 1 |
| 10447949 | 10.1021/jm980688e | Adenosine receptor A2a | 1 |
| 10447949 | 10.1021/jm980688e | Adenosine receptor A3 | 1 |
| 10447949 | 10.1021/jm980688e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine