Compound Detail
CHEMBL363419
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Basic Information
| ChEMBL ID | CHEMBL363419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGCQBCHLFMBCCE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.84
ALogP
5
HBA
2
HBD
75.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.33 | 7.33 | 47.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 47.0 | nM | 7.33 | Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed i... | 16033270 |
| Adenosine receptor A3 | Ki | = | 47.0 | nM | 7.33 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A2a | Ki | = | 16000.0 | nM | 4.8 | Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expr... | 16033270 |
| Adenosine receptor A1 | Ki | = | 26000.0 | nM | 4.58 | Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed... | 16033270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 16033270 | 10.1021/jm050221l | Adenosine receptor A3 | 1 |
| 16033270 | 10.1021/jm050221l | Adenosine receptor A1 | 1 |
| 16033270 | 10.1021/jm050221l | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
| - | 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