Compound Detail
CHEMBL4159204
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COc1cc(-n2cc(CN3CCOCC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4159204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBOATLXDFZUQNK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
599.1
MW (Da)
4.22
ALogP
12
HBA
2
HBD
136.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H2228 CHEMBL1075536 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2228 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... | 29174809 |
| KARPAS-299 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... | 29174809 |
| HCC78 | IC50 | = | 240.0 | nM | 6.62 | 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 |
Data from ChEMBL 36 via Core Engine