Compound Detail
CHEMBL5593609
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N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
Basic Information
| ChEMBL ID | CHEMBL5593609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWDBTPCKVPWWCM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
5.55
ALogP
6
HBA
3
HBD
141.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.47 | 5.47 | 3420.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residue... | 39026631 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP... | 39026631 |
| PC-3 | IC50 | = | 3420.0 | nM | 5.47 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability by... | 39026631 |
| MCF7 | IC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... | 39026631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39026631 | 10.1039/d4md00280f | MCF7 | 2 |
| 39026631 | 10.1039/d4md00280f | PC-3 | 2 |
| 39026631 | 10.1039/d4md00280f | Hepatocyte growth factor receptor | 1 |
| 39026631 | 10.1039/d4md00280f | Vascular endothelial growth factor receptor 2 | 1 |
| 39026631 | 10.1039/d4md00280f | WISH | 1 |
Data from ChEMBL 36 via Core Engine