Compound Detail
CHEMBL454356
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O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1c[nH]cc(-c2ccc(F)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL454356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIKBFBOLVSINOU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
5.24
ALogP
4
HBA
3
HBD
99.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.55 | 8.55 | 2.8 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 5.91 | 5.91 | 1240.0 | 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 MET | 18690676 |
| Hepatocyte growth factor receptor | IC50 | = | 2.8 | nM | 8.55 | Inhibition of human c-MET | 21641696 |
| NON-PROTEIN TARGET | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human GTL16 cells after 72 hrs by MTS assay | 18690676 |
| NCI-N87 | IC50 | = | 1240.0 | nM | 5.91 | Antiproliferative activity against human N87 cells after 72 hrs by MTS assay | 18690676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18690676 | 10.1021/jm800476q | Hepatocyte growth factor receptor | 1 |
| 18690676 | 10.1021/jm800476q | NON-PROTEIN TARGET | 1 |
| 18690676 | 10.1021/jm800476q | NCI-N87 | 1 |
| 21641696 | 10.1016/j.ejmech.2011.05.031 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine