Compound Detail
CHEMBL4550896
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Basic Information
| ChEMBL ID | CHEMBL4550896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSADRJQHSLAUGY-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
238.2
MW (Da)
3.08
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 4.4
IC50 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Kd | 4.4 | 4.4 | 40000.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 4.25 | 4.25 | 56000.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 4.23 | 4.23 | 59000.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Kd | 3.91 | 3.91 | 123000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 165.96 | nM | 6.78 | Antagonist activity at human adenosine A2A receptor expressed in HEK293T cells a... | 35859869 |
| Adenosine receptor A2a | Kd | = | 40000.0 | nM | 4.4 | Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A3 | Kd | = | 56000.0 | nM | 4.25 | Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... | 35859869 |
| Adenosine receptor A1 | Kd | = | 59000.0 | nM | 4.23 | Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... | 35859869 |
| Adenosine receptor A2b | Kd | = | 123000.0 | nM | 3.91 | Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... | 35859869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2a | 3 |
| 31913033 | 10.1021/acs.jmedchem.9b01581 | GTPase HRas | 1 |
| 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