Compound Detail
CHEMBL5196781
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Basic Information
| ChEMBL ID | CHEMBL5196781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUOWIESEBCJGBI-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.85
ALogP
7
HBA
3
HBD
107.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.39
IC50 2 meas. best 8.31
Ki 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.64 | 7.64 | 22.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 7.39 | 7.39 | 40.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.88 | 6.88 | 131.8 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 6.59 | 6.59 | 257.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 4.898 | nM | 8.31 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A1 | IC50 | = | 22.91 | nM | 7.64 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A1 | Ki | = | 22.91 | nM | 7.64 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A1 | Kd | = | 40.74 | nM | 7.39 | Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A3 | Ki | = | 131.83 | nM | 6.88 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | Kd | = | 257.04 | nM | 6.59 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A3 | Kd | = | 257.04 | nM | 6.59 | Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A3 | 8 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A1 | 8 |
Data from ChEMBL 36 via Core Engine