Compound Detail
CHEMBL4096452
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COc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4096452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZPCCONBZIFGNY-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
532.1
MW (Da)
5.10
ALogP
8
HBA
3
HBD
122.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.68 | 8.64 | 2.1 | 4 |
| Insulin receptor CHEMBL1981 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 2.1 | nM | 8.68 | Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured... | 27915169 |
| ALK tyrosine kinase receptor | IC50 | = | 2.1 | nM | 8.68 | Inhibition of ALK WT Anaplastic Lymphoma Kinase Activity: The following experime... | - |
| ALK tyrosine kinase receptor | IC50 | = | 2.5 | nM | 8.6 | Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate meas... | 27915169 |
| ALK tyrosine kinase receptor | IC50 | = | 2.5 | nM | 8.6 | Inhibition of ALK L1196M Anaplastic Lymphoma Kinase Activity: To measure the act... | - |
| Insulin receptor | IC50 | = | 6.1 | nM | 8.21 | Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27915169 | 10.1016/j.ejmech.2016.11.046 | ALK tyrosine kinase receptor | 5 |
Data from ChEMBL 36 via Core Engine