Compound Detail
CHEMBL4097173
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CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21
Basic Information
| ChEMBL ID | CHEMBL4097173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFAQDTSJOKGCKI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
3.46
ALogP
10
HBA
0
HBD
105.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| NCI-H1993 CHEMBL1075527 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| SNU-5 CHEMBL614934 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 0.4 | nM | 9.4 | Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... | 28411455 |
| NCI-H1993 | IC50 | = | 0.8 | nM | 9.1 | Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay | 28411455 |
| SNU-5 | IC50 | = | 1.3 | nM | 8.89 | Growth inhibition of human SNU5 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 | 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 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 2C9 | 1 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 2C19 | 1 |
| 28411455 | 10.1016/j.ejmech.2017.03.085 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine