Compound Detail
CHEMBL227391
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Basic Information
| ChEMBL ID | CHEMBL227391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBXAGWCLKWPVFB-XCVCLJGOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
287.7
MW (Da)
4.14
ALogP
3
HBA
0
HBD
60.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 5.21 | 5.21 | 6180.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.4 | 4.4 | 40200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 34.0 | nM | 7.47 | Inhibition of recombinant human MAO-B using kynuramine as substrate incubated fo... | 32942081 |
| Entamoeba histolytica | IC50 | = | 6180.0 | nM | 5.21 | Antiamnesic activity against Entamoeba histolytica HM1:IMSS after 72 hrs by micr... | 22658085 |
| HepG2 | IC50 | = | 40200.0 | nM | 4.4 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 22658085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18280009 | 10.1016/j.ejmech.2007.12.027 | Ogataea angusta | 17 |
| 18280009 | 10.1016/j.ejmech.2007.12.027 | Saccharomyces cerevisiae | 13 |
| 22658085 | 10.1016/j.ejmech.2012.03.049 | HepG2 | 5 |
| 17007965 | 10.1016/j.ejmech.2006.08.012 | Candida albicans | 3 |
| 18280009 | 10.1016/j.ejmech.2007.12.027 | Kluyveromyces lactis | 3 |
| 18584918 | 10.1016/j.ejmech.2008.05.010 | Staphylococcus aureus | 2 |
| 18584918 | 10.1016/j.ejmech.2008.05.010 | Escherichia coli | 1 |
| 22658085 | 10.1016/j.ejmech.2012.03.049 | Unchecked | 1 |
| 22658085 | 10.1016/j.ejmech.2012.03.049 | Entamoeba histolytica | 1 |
| 32942081 | 10.1016/j.ejmech.2020.112787 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine