Compound Detail
CHEMBL4160581
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CC(C)Oc1cc(-c2nc(CN3CCN(CCO)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4160581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RACYTTCRBPEXAP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
686.3
MW (Da)
5.82
ALogP
12
HBA
3
HBD
132.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... | 29174809 |
| Proto-oncogene tyrosine-protein kinase ROS | IC50 | = | 13.4 | nM | 7.87 | Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1... | 29174809 |
| KARPAS-299 | IC50 | = | 22.0 | nM | 7.66 | Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... | 29174809 |
| NCI-H2228 | IC50 | = | 89.0 | nM | 7.05 | Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... | 29174809 |
| HCC78 | IC50 | = | 580.0 | nM | 6.24 | Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... | 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