Compound Detail
CHEMBL3409365
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Basic Information
| ChEMBL ID | CHEMBL3409365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAQUWIPJKLCRKE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
2.07
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.95 | 5.95 | 1112.0 | 1 |
| Epithelial cell CHEMBL614488 | IC50 | 4.88 | 4.88 | 13349.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 15.8 | nM | 7.8 | Anticancer activity against human HCT-116 cells overexpressing MMP9/MAO-A by MTT... | 34116327 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 1112.0 | nM | 5.95 | Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate prein... | 25602762 |
| Epithelial cell | IC50 | = | 13349.0 | nM | 4.88 | Cytotoxicity against albino rat epithelial rat by MTT assay | 34116327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25602762 | 10.1021/jm501484b | Aldo-keto reductase family 1 member B1 | 2 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | Epithelial cell | 2 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | HCT-116 | 1 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine