Compound Detail
CHEMBL103433
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CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL103433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYCNZNACMLNDQF-XWGMSIGLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
6.09
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 750.0 | nM | 6.12 | Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells | 10447949 |
| Adenosine receptor A1 | Ki | = | 25000.0 | nM | 4.6 | 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