Compound Detail
CHEMBL4092293
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CNC(=O)c1ccc(-c2cnc3nnn(C(C)c4cc5cc(-c6cnn(C)c6)cnc5cc4F)c3n2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4092293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCMWHXSTZMJZRR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
4.08
ALogP
9
HBA
1
HBD
116.3
PSA (Ų)
0.36
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 |
|---|---|---|---|---|---|
| SNU-5 CHEMBL614934 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| NCI-H1993 CHEMBL1075527 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SNU-5 | IC50 | = | 0.6 | nM | 9.22 | Growth inhibition of human SNU5 cells after 72 hrs by CCK-8 assay | 28411455 |
| Hepatocyte growth factor receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... | 28411455 |
| NCI-H1993 | IC50 | = | 1.1 | nM | 8.96 | 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 | 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