Compound Detail
CHEMBL39898
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Basic Information
| ChEMBL ID | CHEMBL39898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPTGMMDIEVVMQA-MDZDMXLPSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
1.75
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.77
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 170.0 | nM | 6.77 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 23281824 |
| Adenosine A2 receptor | Ki | = | 260.0 | nM | 6.58 | Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... | 8182711 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1580.0 | nM | 5.8 | Inhibition of human MAOB after 1 hr by luminescence assay | 23281824 |
| Adenosine receptor A1 | Ki | = | 2600.0 | nM | 5.58 | Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... | 8182711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8182711 | 10.1021/jm00036a019 | Adenosine receptor A1 | 1 |
| 8182711 | 10.1021/jm00036a019 | Adenosine A2 receptor | 1 |
| 8182711 | 10.1021/jm00036a019 | Adenosine receptors; A1 & A2 | 1 |
| 23281824 | 10.1021/jm301686s | Amine oxidase [flavin-containing] B | 1 |
| 23281824 | 10.1021/jm301686s | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine