Compound Detail
CHEMBL5073355
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CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)C1C#Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5073355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WICWQHSRWZIPNB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.16
ALogP
7
HBA
1
HBD
107.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.19 | 8.08 | 6.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 6.49 | nM | 8.19 | Displacement of [3H]HMRS7799 from human adenosine A3 receptor expressed in HEK29... | 35450351 |
| Adenosine receptor A3 | Ki | = | 10.6 | nM | 7.97 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HE... | 35450351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450351 | 10.1021/acsmedchemlett.1c00685 | Adenosine receptor A3 | 2 |
Data from ChEMBL 36 via Core Engine