Compound Detail
CHEMBL4081648
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Basic Information
| ChEMBL ID | CHEMBL4081648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUJLIIYZTCMIGQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
311.3
MW (Da)
2.76
ALogP
5
HBA
2
HBD
88.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.66
IC50 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.64 | 6.64 | 228.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 228.6 | nM | 6.64 | Inhibition of human recombinant microsomal MAOB expressed in baculovirus infecte... | 28753307 |
| Adenosine receptor A3 | Ki | = | 22000.0 | nM | 4.66 | Binding affinity to human adenosine A3A receptor | 34695776 |
| Adenosine receptor A1 | Ki | = | 41000.0 | nM | 4.39 | Binding affinity to human adenosine A1 receptor | 34695776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28753307 | 10.1021/acs.jmedchem.7b00918 | Amine oxidase [flavin-containing] B | 1 |
| 28753307 | 10.1021/acs.jmedchem.7b00918 | Amine oxidase [flavin-containing] A | 1 |
| 28753307 | 10.1021/acs.jmedchem.7b00918 | Unchecked | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A1 | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine