Compound Detail
CHEMBL4166038
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COc1cc(-n2cc(CN3CCNCC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4166038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VALNJAQHJPYEAK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
598.1
MW (Da)
3.79
ALogP
12
HBA
3
HBD
139.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 4.3 | nM | 8.37 | Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... | 29174809 |
| Proto-oncogene tyrosine-protein kinase ROS | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1... | 29174809 |
| KARPAS-299 | IC50 | = | 35.0 | nM | 7.46 | Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... | 29174809 |
| HCC78 | IC50 | = | 81.0 | nM | 7.09 | Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... | 29174809 |
| NCI-H2228 | IC50 | = | 87.0 | nM | 7.06 | Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... | 29174809 |
| Epidermal growth factor receptor | IC50 | = | 890.0 | nM | 6.05 | Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (6... | 29174809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29174809 | 10.1016/j.ejmech.2017.11.008 | NCI-H2228 | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | KARPAS-299 | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | HCC78 | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | A549 | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | NCI-H460 | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | ALK tyrosine kinase receptor | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | Proto-oncogene tyrosine-protein kinase ROS | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | Hepatocyte growth factor receptor | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine