Compound Detail
CHEMBL4175040
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COc1cc(-c2nc(CN3CCC[C@H]3CO)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4175040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXZLORPEEPUMNK-NRFANRHFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
629.2
MW (Da)
5.89
ALogP
11
HBA
3
HBD
129.6
PSA (Ų)
0.18
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... | 29174809 |
| NCI-H2228 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... | 29174809 |
| HCC78 | IC50 | = | 470.0 | nM | 6.33 | 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 | HCC78 | 1 |
| 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 | A549 | 1 |
| 29174809 | 10.1016/j.ejmech.2017.11.008 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine