Compound Detail
CHEMBL1288972
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Basic Information
| ChEMBL ID | CHEMBL1288972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCQPLWRKVKRYTP-XVNBXDOJSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
286.7
MW (Da)
3.96
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.33 | 7.15 | 47.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.01 | 4.01 | 97900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human MAO-B using kynuramine as substrate incubated fo... | 36037788 |
| Amine oxidase [flavin-containing] A | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant human MAO-A using kynuramine as substrate incubated fo... | 36037788 |
| Amine oxidase [flavin-containing] A | IC50 | = | 107.0 | nM | 6.97 | Inhibition of human MAO-A | 36037788 |
| Plasmodium falciparum | IC50 | = | 97900.0 | nM | 4.01 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 20863599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20863599 | 10.1016/j.ejmech.2010.08.049 | Plasmodium falciparum | 2 |
| 22136336 | 10.1021/jm2012062 | Low molecular weight protein-tyrosine phosphatase A | 2 |
| 22136336 | 10.1021/jm2012062 | Phosphotyrosine-protein phosphatase PTPB | 2 |
| - | 10.1007/s00044-011-9602-8 | Plutella xylostella | 2 |
| 36037788 | 10.1016/j.ejmech.2022.114655 | Amine oxidase [flavin-containing] A | 2 |
| 22136336 | 10.1021/jm2012062 | No relevant target | 1 |
| 36037788 | 10.1016/j.ejmech.2022.114655 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine