Compound Detail
CHEMBL4596720
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COc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4596720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXJYIWUWXJWABE-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
530.1
MW (Da)
5.58
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.26 | 8.01 | 5.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 5.5 | nM | 8.26 | Inhibitory Activity Assay: The in-vitro kinase assay was performed using the HTR... | - |
| ALK tyrosine kinase receptor | IC50 | = | 5.5 | nM | 8.26 | Inhibitory Activity Assay: The in-vitro kinase assay was performed using the HTR... | - |
| ALK tyrosine kinase receptor | IC50 | = | 5.5 | nM | 8.26 | Inhibitory Activity Assay: The in-vitro kinase assay was performed using the HTR... | - |
| ALK tyrosine kinase receptor | IC50 | = | 55.0 | nM | 7.26 | Inhibitory Activity Assay: The in-vitro kinase assay was performed using the HTR... | - |
Data from ChEMBL 36 via Core Engine