Compound Detail
CHEMBL3286827
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C[C@H]1Oc2cc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
Basic Information
| ChEMBL ID | CHEMBL3286827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMIYERABHRFNAV-CYBMUJFWSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.60
ALogP
6
HBA
1
HBD
102.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.89 | 8.285 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.1 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | Ki | = | 0.4 | nM | 9.4 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... | 24819116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24819116 | 10.1021/jm500261q | ALK tyrosine kinase receptor | 4 |
| 24819116 | 10.1021/jm500261q | No relevant target | 1 |
| 24819116 | 10.1021/jm500261q | Liver microsome | 1 |
| 24819116 | 10.1021/jm500261q | MDCK | 1 |
Data from ChEMBL 36 via Core Engine