Compound Detail
CHEMBL3086341
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Basic Information
| ChEMBL ID | CHEMBL3086341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGSDZSWJTRHFLI-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
380.6
MW (Da)
6.47
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.26
IC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.01 | 6.0 | 970.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 970.0 | nM | 6.01 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... | 29223887 |
| Plasmodium falciparum | IC50 | = | 1020.0 | nM | 5.99 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... | 29223887 |
| Amine oxidase [flavin-containing] A | Ki | = | 55000.0 | nM | 4.26 | Mixed type inhibition of recombinant human MAO-A expressed in baculovirus infect... | 24140951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24140951 | 10.1016/j.ejmech.2013.07.005 | Amine oxidase [flavin-containing] B | 4 |
| 24140951 | 10.1016/j.ejmech.2013.07.005 | Amine oxidase [flavin-containing] A | 4 |
| 24140951 | 10.1016/j.ejmech.2013.07.005 | Amine oxidase [copper-containing] 3 | 2 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Plasmodium falciparum | 2 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Unchecked | 2 |
| 24140951 | 10.1016/j.ejmech.2013.07.005 | Unchecked | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Toxoplasma gondii | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Vero | 1 |
Data from ChEMBL 36 via Core Engine