Compound Detail
CHEMBL5861896
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COc1ccc(CCNC(=O)C(F)(F)F)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL5861896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCDRKKZNMOSYQQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
572.0
MW (Da)
5.03
ALogP
8
HBA
3
HBD
122.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.3 | 6.65 | 50.0 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibition of ALK WT Anaplastic Lymphoma Kinase Activity: The following experime... | - |
| Insulin receptor | IC50 | = | 140.0 | nM | 6.85 | Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activit... | - |
| ALK tyrosine kinase receptor | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of ALK L1196M Anaplastic Lymphoma Kinase Activity: To measure the act... | - |
Data from ChEMBL 36 via Core Engine