Compound Detail
CHEMBL4060354
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CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
Basic Information
| ChEMBL ID | CHEMBL4060354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRLCIBSXFDPHOV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
3.82
ALogP
9
HBA
1
HBD
130.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| SNU-5 CHEMBL614934 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| NCI-H1993 CHEMBL1075527 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 879.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.333 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 193.35 | nM | Rattus norvegicus |
| F | 8.2 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 0.6 | nM | 9.22 | Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... | 28411455 |
| SNU-5 | IC50 | = | 0.6 | nM | 9.22 | Growth inhibition of human SNU5 cells after 72 hrs by CCK-8 assay | 28411455 |
| NCI-H1993 | IC50 | = | 0.9 | nM | 9.05 | Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay | 28411455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Liver | 6 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Rattus norvegicus | 6 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 2C9 | 2 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 2C19 | 2 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 3A4 | 2 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 2D6 | 2 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 1A2 | 2 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Hepatocyte growth factor receptor | 1 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | NCI-H1993 | 1 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | SNU-5 | 1 |
Data from ChEMBL 36 via Core Engine