Compound Detail
CHEMBL4169421
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CC(C)Oc1cc(-c2nc(CN3CCC[C@H]3CO)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4169421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFVYOJBBZVLAIP-QHCPKHFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
657.3
MW (Da)
6.67
ALogP
11
HBA
3
HBD
129.6
PSA (Ų)
0.15
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... | 29174809 |
| NCI-H2228 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... | 29174809 |
| A549 | IC50 | = | 850.0 | nM | 6.07 | Antiproliferative activity against human A549 cells harboring EGFR after 72 hrs ... | 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