Compound Detail
CHEMBL4852596
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Basic Information
| ChEMBL ID | CHEMBL4852596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSEJNGQSFXATBM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.01
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.23 | 8.23 | 5.8 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.07 | 8.07 | 8.4 | 1 |
| Epithelial cell CHEMBL614488 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 5.413 | nM | 8.27 | Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry | 34116327 |
| HCT-116 | IC50 | = | 5.837 | nM | 8.23 | Anticancer activity against human HCT-116 cells overexpressing MMP9/MAO-A by MTT... | 34116327 |
| Amine oxidase [flavin-containing] B | IC50 | = | 6.808 | nM | 8.17 | Inhibition of MAO-B (unknown origin) by fluorometric assay | 34116327 |
| Matrix metalloproteinase-9 | IC50 | = | 8.407 | nM | 8.07 | Inhibition of MMP9 (unknown origin) by colorimetric assay | 34116327 |
| Epithelial cell | IC50 | = | 16.09 | nM | 7.79 | Cytotoxicity against albino rat epithelial rat by MTT assay | 34116327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34116327 | 10.1016/j.ejmech.2021.113558 | Epithelial cell | 2 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | HCT-116 | 2 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | Unchecked | 2 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | ADMET | 1 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | Matrix metalloproteinase-9 | 1 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | Amine oxidase [flavin-containing] A | 1 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine