Compound Detail
CHEMBL74852
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Basic Information
| ChEMBL ID | CHEMBL74852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJOJDHGQRNZXQQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.81
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.47 | 5.47 | 3400.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.09 | 5.09 | 8180.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.45 | 4.45 | 35600.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3400.0 | nM | 5.47 | Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I... | 8691424 |
| Adenosine receptor A3 | Ki | = | 3400.0 | nM | 5.47 | Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed i... | 8576921 |
| Adenosine receptor A1 | Ki | = | 8180.0 | nM | 5.09 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA disp... | 8691424 |
| Adenosine receptor A1 | Ki | = | 8180.0 | nM | 5.09 | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... | 8576921 |
| Adenosine A2 receptor | Ki | = | 35600.0 | nM | 4.45 | Binding affinity at Adenosine A2 receptor in rat striatal membranes by [3H]-CGS-... | 8691424 |
| Adenosine receptor A2a | Ki | = | 35600.0 | nM | 4.45 | Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 ... | 8576921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438021 | 10.1021/jm970446z | Adenosine receptor A1 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A2a | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A3 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A1 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine A2 receptor | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A3 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptors; A1 & A3 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A1 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A2a | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A3 | 1 |
| 469554 | 10.1021/np50001a002 | KB | 1 |
| 19307119 | 10.1016/j.bmcl.2009.03.017 | HEK293 | 1 |
| 28049590 | 10.1016/j.bmcl.2016.12.051 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine