Compound Detail
CHEMBL5195119
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Basic Information
| ChEMBL ID | CHEMBL5195119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJFIHLVMXKWFPC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.15
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Kd | 4.66 | 4.66 | 22000.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 4.04 | 4.04 | 92000.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Kd | 4.0 | 4.0 | 100000.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 3.75 | 3.75 | 180000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Kd | = | 22000.0 | nM | 4.66 | Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A1 | Kd | = | 92000.0 | nM | 4.04 | Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... | 35859869 |
| Adenosine receptor A2a | Kd | = | 100000.0 | nM | 4.0 | Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A3 | Kd | = | 180000.0 | nM | 3.75 | Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... | 35859869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2a | 2 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A1 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2b | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A3 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine