Compound Detail
CHEMBL3417482
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CN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3417482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUBMUGYFNOQVHS-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
3.56
ALogP
8
HBA
1
HBD
84.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.05 | 7.875 | 9.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.17 | 6.0833 | 672.0 | 3 |
| NCI-H661 CHEMBL1075544 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| SNU1 CHEMBL614931 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substra... | 25827399 |
| Hepatocyte growth factor receptor | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as sub... | 27017548 |
| NON-PROTEIN TARGET | IC50 | = | 672.0 | nM | 6.17 | Cytotoxicity against human EBC1 cells assessed as inhibition of cell proliferati... | 27017548 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Inhibition of cell proliferation of human MKN45 cells after 72 hrs by SRB assay | 25827399 |
| NON-PROTEIN TARGET | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of cell proliferation of human SNU5 cells after 72 hrs by SRB assay | 25827399 |
| NCI-H661 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of cell proliferation of human NCI-H661 cells after 72 hrs by SRB ass... | 25827399 |
| SNU1 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of cell proliferation of human SNU1 cells after 72 hrs by SRB assay | 25827399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25827399 | 10.1016/j.ejmech.2015.03.041 | Hepatocyte growth factor receptor | 7 |
| 25827399 | 10.1016/j.ejmech.2015.03.041 | NON-PROTEIN TARGET | 3 |
| 25827399 | 10.1016/j.ejmech.2015.03.041 | SNU1 | 1 |
| 25827399 | 10.1016/j.ejmech.2015.03.041 | NCI-H661 | 1 |
| 27017548 | 10.1016/j.ejmech.2016.03.027 | NON-PROTEIN TARGET | 1 |
| 27017548 | 10.1016/j.ejmech.2016.03.027 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine