Compound Detail
CHEMBL4161454
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Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4161454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYMGZLUKTNXEMY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
914.5
MW (Da)
5.70
ALogP
14
HBA
5
HBD
221.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Kd 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SU-DHL-1 CHEMBL2366200 | IC50 | 7.8 | 7.64 | 16.0 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | Kd | 7.72 | 7.72 | 19.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SU-DHL-1 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human SU-DHL-1 cells | 35763424 |
| ALK tyrosine kinase receptor | Kd | = | 19.0 | nM | 7.72 | Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues)... | 29627725 |
| SU-DHL-1 | IC50 | = | 33.0 | nM | 7.48 | Growth inhibition of human SU-DHL1 cells after 3 days by luminescence-based Cell... | 29627725 |
| NCI-H2228 | IC50 | = | 33.0 | nM | 7.48 | Growth inhibition of human NCI-H2228 cells after 3 days by luminescence-based Ce... | 29627725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29627725 | 10.1016/j.ejmech.2018.03.071 | Protein cereblon/EML4/ALK | 11 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | Protein cereblon/NPM/ALK | 9 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | ALK tyrosine kinase receptor | 8 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | SU-DHL-1 | 3 |
| 31413792 | 10.1021/acsmedchemlett.9b00296 | SU-DHL-1 | 3 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | NCI-H2228 | 2 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | ADMET | 2 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | Mus musculus | 1 |
| 29627725 | 10.1016/j.ejmech.2018.03.071 | Unchecked | 1 |
| 31413792 | 10.1021/acsmedchemlett.9b00296 | von Hippel-Lindau disease tumor suppressor/ALK | 1 |
| 35763424 | 10.1021/acs.jmedchem.2c00728 | SU-DHL-1 | 1 |
| 35763424 | 10.1021/acs.jmedchem.2c00728 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine