Compound Detail
CHEMBL1814057
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Basic Information
| ChEMBL ID | CHEMBL1814057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKYUNPGRRJCUNW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
2.46
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.72 | 6.72 | 190.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.58 | 5.58 | 2630.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hy... | 21696156 |
| Amine oxidase [flavin-containing] A | IC50 | = | 190.55 | nM | 6.72 | Inhibition of human recombinant MAOA | 23207409 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hy... | 21696156 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2630.27 | nM | 5.58 | Inhibition of human recombinant MAOB | 23207409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696156 | 10.1021/jm2004267 | Unchecked | 1 |
| 21696156 | 10.1021/jm2004267 | Amine oxidase [flavin-containing] A | 1 |
| 21696156 | 10.1021/jm2004267 | Amine oxidase [flavin-containing] B | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A1 | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A2a | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A2b | 1 |
| 22703703 | 10.1016/j.ejmech.2012.05.033 | Adenosine receptor A3 | 1 |
| 23207409 | 10.1016/j.ejmech.2012.10.035 | Unchecked | 1 |
| 23207409 | 10.1016/j.ejmech.2012.10.035 | Amine oxidase [flavin-containing] B | 1 |
| 23207409 | 10.1016/j.ejmech.2012.10.035 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine