Compound Detail
CHEMBL5185003
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Basic Information
| ChEMBL ID | CHEMBL5185003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKSSZSSHEYBEPE-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.68
ALogP
7
HBA
3
HBD
93.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.8
IC50 2 meas. best 8.41
Ki 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.07 | 7.07 | 85.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 6.8 | 6.765 | 158.5 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.69 | 6.69 | 204.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.37 | 6.37 | 426.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 3.89 | nM | 8.41 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A3 | IC50 | = | 7.244 | nM | 8.14 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A3 | Ki | = | 85.11 | nM | 7.07 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | Kd | = | 158.49 | nM | 6.8 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A3 | Kd | = | 186.21 | nM | 6.73 | Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A1 | Ki | = | 204.17 | nM | 6.69 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A1 | Kd | = | 426.58 | nM | 6.37 | Binding affinity to Nluc-A1R (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