Compound Detail
CHEMBL5180268
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Basic Information
| ChEMBL ID | CHEMBL5180268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZZUNCXKCLNTHB-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
4.24
ALogP
4
HBA
2
HBD
77.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.77
IC50 2 meas. best 7.87
Ki 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.87 | 7.87 | 13.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 7.77 | 7.675 | 17.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.36 | 7.36 | 43.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.22 | 7.22 | 60.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 7.21 | 7.21 | 61.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.67 | 6.67 | 213.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 13.49 | nM | 7.87 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A3 | Kd | = | 16.98 | nM | 7.77 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A3 | Kd | = | 26.3 | nM | 7.58 | Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A3 | Ki | = | 43.65 | nM | 7.36 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | IC50 | = | 60.26 | nM | 7.22 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A1 | Kd | = | 61.66 | nM | 7.21 | Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A1 | Ki | = | 213.8 | nM | 6.67 | 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