Compound Detail
CHEMBL3286820
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Basic Information
| ChEMBL ID | CHEMBL3286820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASQDMAQHZGURLM-GFCCVEGCSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
3.24
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.54
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 9.54 | 9.54 | 0.3 | 2 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.15 | 8.5 | 0.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 8.6 | 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 | = | 0.29 | nM | 9.54 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24819116 |
| ALK tyrosine kinase receptor | Ki | = | 0.29 | nM | 9.54 | Binding affinity to ALK L1196M mutant (unknown origin) assessed as inhibition co... | 38389874 |
| BDNF/NT-3 growth factors receptor | Ki | = | 0.5 | nM | 9.3 | Inhibition of TRKB (unknown origin) by off-chip mobility shift assay | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 0.7 | nM | 9.15 | Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 14.0 | nM | 7.85 | 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 | MDCK | 1 |
| 24819116 | 10.1021/jm500261q | BDNF/NT-3 growth factors receptor | 1 |
| 24819116 | 10.1021/jm500261q | Unchecked | 1 |
| 24819116 | 10.1021/jm500261q | No relevant target | 1 |
| 24819116 | 10.1021/jm500261q | Liver microsome | 1 |
| 38389874 | 10.1039/d3md00457k | No relevant target | 1 |
| 38389874 | 10.1039/d3md00457k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine