Compound Detail
CHEMBL4846007
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Nn1c(Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)nnc1Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4846007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVALHJKHSZSJBW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
3.69
ALogP
10
HBA
1
HBD
126.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial cell CHEMBL614488 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.83 | 7.83 | 14.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial cell | IC50 | = | 6.041 | nM | 8.22 | Cytotoxicity against albino rat epithelial rat by MTT assay | 34116327 |
| HCT-116 | IC50 | = | 14.9 | nM | 7.83 | Anticancer activity against human HCT-116 cells overexpressing MMP9/MAO-A by MTT... | 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 | 1 |
| 34116327 | 10.1016/j.ejmech.2021.113558 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine