Compound Detail
CHEMBL5180010
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Basic Information
| ChEMBL ID | CHEMBL5180010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LABUOQVBWAXPSG-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.76
ALogP
6
HBA
3
HBD
83.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.11
IC50 2 meas. best 8.58
Ki 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.58 | 8.58 | 2.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 7.11 | 7.08 | 77.6 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.53 | 6.53 | 295.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 2.63 | nM | 8.58 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A3 | IC50 | = | 12.3 | nM | 7.91 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A3 | Kd | = | 77.62 | nM | 7.11 | Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A3 | Kd | = | 89.13 | nM | 7.05 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A3 | Ki | = | 251.19 | nM | 6.6 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A1 | Ki | = | 295.12 | nM | 6.53 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A1 | Kd | = | 398.11 | nM | 6.4 | 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 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A2a | 1 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine