Compound Detail
CHEMBL5568824
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COc1cc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5568824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDJFHTJMWGADJW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
5.66
ALogP
7
HBA
3
HBD
125.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 170.0 | nM | 6.77 | Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residue... | 39026631 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP... | 39026631 |
| PC-3 | IC50 | = | 2250.0 | nM | 5.65 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability by... | 39026631 |
| MCF7 | IC50 | = | 6100.0 | nM | 5.21 | 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