Compound Detail
CHEMBL3286809
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Basic Information
| ChEMBL ID | CHEMBL3286809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKWCRLSGXLINPN-GFCCVEGCSA-N |
1
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.01
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.55
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 8.55 | 8.005 | 2.8 | 4 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.94 | 6.36 | 116.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | Ki | = | 2.8 | nM | 8.55 | Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to... | 24819116 |
| ALK tyrosine kinase receptor | Ki | = | 2.8 | nM | 8.55 | Binding affinity to ALK (unknown origin) assessed as inhibition of constant | 38389874 |
| ALK tyrosine kinase receptor | Ki | = | 35.0 | nM | 7.46 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24819116 |
| ALK tyrosine kinase receptor | Ki | = | 35.0 | nM | 7.46 | Binding affinity to ALK L1196M mutant (unknown origin) assessed as inhibition co... | 38389874 |
| ALK tyrosine kinase receptor | IC50 | = | 116.0 | nM | 6.94 | Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 1665.0 | nM | 5.78 | 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 |
| 38389874 | 10.1039/d3md00457k | ALK tyrosine kinase receptor | 2 |
| 24819116 | 10.1021/jm500261q | No relevant target | 1 |
| 24819116 | 10.1021/jm500261q | Liver microsome | 1 |
| 24819116 | 10.1021/jm500261q | MDCK | 1 |
| 38389874 | 10.1039/d3md00457k | No relevant target | 1 |
| 38389874 | 10.1039/d3md00457k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine