Compound Detail
CHEMBL5088750
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Basic Information
| ChEMBL ID | CHEMBL5088750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCCHSWRJEGGMLV-AATRIKPKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.01
ALogP
7
HBA
1
HBD
94.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.72 | 7.72 | 18.9 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 18.9 | nM | 7.72 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HE... | 35450351 |
| Adenosine receptor A3 | Ki | = | 120.0 | nM | 6.92 | Displacement of [125I]I-AB-MECA from mouse adenosine A3 receptor expressed in HE... | 35450351 |
| Adenosine receptor A1 | Ki | = | 1570.0 | nM | 5.8 | Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in HEK293 ... | 35450351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450351 | 10.1021/acsmedchemlett.1c00685 | Adenosine receptor A3 | 2 |
| 35450351 | 10.1021/acsmedchemlett.1c00685 | Adenosine receptor A2b | 1 |
| 35450351 | 10.1021/acsmedchemlett.1c00685 | Adenosine receptor A2a | 1 |
| 35450351 | 10.1021/acsmedchemlett.1c00685 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine