Compound Detail
CHEMBL4451829
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[2H]C([2H])([2H])C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4451829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPTWBUUDINOIEZ-RPIBLTHZSA-N |
| Parent Compound | CHEMBL4597180 |
| Active Moiety | CHEMBL4597180 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
5.97
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H3122 CHEMBL4296475 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.43 | 7.23 | 37.0 | 3 |
| NCI-H2228 CHEMBL1075536 | IC50 | 7.34 | 7.34 | 45.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H3122 | IC50 | = | 6.0 | nM | 8.22 | Growth inhibition of human NCI-H3122 cells | 31005443 |
| ALK tyrosine kinase receptor | IC50 | = | 36.98 | nM | 7.43 | Inhibition of ALK L1196M mutant (unknown origin) | 31005443 |
| NCI-H2228 | IC50 | = | 45.5 | nM | 7.34 | Growth inhibition of human NCI-H2228 cells | 31005443 |
| ALK tyrosine kinase receptor | IC50 | = | 51.62 | nM | 7.29 | Inhibition of ALK F1174L mutant (unknown origin) | 31005443 |
| ALK tyrosine kinase receptor | IC50 | = | 106.3 | nM | 6.97 | Inhibition of wild-type ALK (unknown origin) | 31005443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31005443 | 10.1016/j.bmcl.2019.04.012 | ALK tyrosine kinase receptor | 3 |
| 31005443 | 10.1016/j.bmcl.2019.04.012 | NCI-H2228 | 1 |
| 31005443 | 10.1016/j.bmcl.2019.04.012 | NCI-H3122 | 1 |
Data from ChEMBL 36 via Core Engine