Compound Detail
CHEMBL4276790
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Cc1c(OCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
Basic Information
| ChEMBL ID | CHEMBL4276790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEZOMMSDHODKOJ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
4.57
ALogP
9
HBA
2
HBD
119.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.55 | 8.175 | 2.8 | 2 |
| EBC-1 CHEMBL4296411 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| SNU-5 CHEMBL614934 | IC50 | 7.74 | 7.74 | 18.4 | 1 |
| HUVEC CHEMBL613979 | IC50 | 7.02 | 7.02 | 95.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 2.8 | nM | 8.55 | Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate afte... | 30248654 |
| EBC-1 | IC50 | = | 4.3 | nM | 8.37 | Antiproliferative activity against human EBC1 cells after 72 hrs by MTT assay | 30248654 |
| MKN-45 | IC50 | = | 8.9 | nM | 8.05 | Antiproliferative activity against human MKN45 cells after 72 hrs by MTT assay | 30248654 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate aft... | 30248654 |
| Hepatocyte growth factor receptor | IC50 | = | 15.9 | nM | 7.8 | Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells asse... | 30248654 |
| SNU-5 | IC50 | = | 18.4 | nM | 7.74 | Antiproliferative activity against human SNU5 cells after 72 hrs by MTT assay | 30248654 |
| HUVEC | IC50 | = | 95.4 | nM | 7.02 | Cytotoxicity against HUVEC after 96 hrs by MTT assay | 30248654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30248654 | 10.1016/j.ejmech.2018.09.050 | Hepatocyte growth factor receptor | 4 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | No relevant target | 2 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | NCI-H460 | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | NCI-H292 | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | A549 | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | HUVEC | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | MKN-45 | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | EBC-1 | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | SNU-5 | 1 |
| 30248654 | 10.1016/j.ejmech.2018.09.050 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine