Compound Detail
CHEMBL5174600
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Basic Information
| ChEMBL ID | CHEMBL5174600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXOSYNDAOHAYJW-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.36
ALogP
5
HBA
3
HBD
83.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Ki 2 meas. best 7.19
Kd 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.19 | 7.19 | 64.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 6.52 | 6.52 | 302.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 1.413 | nM | 8.85 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A3 | IC50 | = | 4.266 | nM | 8.37 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A3 | Ki | = | 64.57 | nM | 7.19 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | Kd | = | 302.0 | nM | 6.52 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A1 | Ki | = | 1000.0 | nM | 6.0 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 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