Compound Detail
CHEMBL122622
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Basic Information
| ChEMBL ID | CHEMBL122622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFHKDLYFKPBXER-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
2.80
ALogP
7
HBA
3
HBD
135.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
Kd 2 meas. best 8.34
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 8.34 | 8.34 | 4.6 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.27 | 6.27 | 538.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Kd | 5.51 | 5.51 | 3070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.0 | nM | 9.0 | Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A1 | Ki | = | 2.6 | nM | 8.59 | Binding affinity against human adenosine A1 receptor expressed in CHO cells usin... | 15239649 |
| Adenosine receptor A1 | Kd | = | 4.6 | nM | 8.34 | Displacement of [3H]-DPCPX from human adenosine A1R expressed in CHO cells membr... | 36173355 |
| Adenosine receptor A2b | EC50 | = | 12.0 | nM | 7.92 | Agonistic activity against human adenosine A2B receptor expressed in CHO cells | 15239649 |
| Adenosine receptor A2a | Ki | = | 28.0 | nM | 7.55 | Binding affinity against human adenosine A2A receptor expressed in HEK293 cells ... | 15239649 |
| Adenosine receptor A3 | Ki | = | 538.0 | nM | 6.27 | Binding affinity against human adenosine A3 receptor expressed on HEK293 cells u... | 15239649 |
| Adenosine receptor A2b | Kd | = | 3070.0 | nM | 5.51 | Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... | 35859869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A1 | 4 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2b | 4 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A1 | 2 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A2a | 2 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A3 | 2 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A2b | 2 |
| - | 10.6019/CHEMBL3885741 | Adenosine receptor A2a | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine