Compound Detail
CHEMBL3608644
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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1CCOCC1)C2
Basic Information
| ChEMBL ID | CHEMBL3608644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCEAVAQSKJVJFP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
586.2
MW (Da)
5.74
ALogP
9
HBA
2
HBD
105.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.11 | 7.0433 | 0.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 0.78 | nM | 9.11 | Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation in... | - |
| ALK tyrosine kinase receptor | IC50 | = | 800.0 | nM | 6.1 | Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluore... | 26235945 |
| ALK tyrosine kinase receptor | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fl... | 26235945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26235945 | 10.1016/j.bmcl.2015.07.004 | ALK tyrosine kinase receptor | 2 |
| 26235945 | 10.1016/j.bmcl.2015.07.004 | NON-PROTEIN TARGET | 1 |
| 26235945 | 10.1016/j.bmcl.2015.07.004 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine