Compound Detail
CHEMBL3128064
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Basic Information
| ChEMBL ID | CHEMBL3128064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRJMPUZTCOUGJH-CYBMUJFWSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.18
ALogP
9
HBA
2
HBD
112.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
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 | 7.57 | 7.57 | 27.0 | 2 |
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... | 24432909 |
| ALK tyrosine kinase receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... | 24432909 |
| ALK tyrosine kinase receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of ALK L1196M mutant in mouse NIH-3T3 cells | 31419130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24432909 | 10.1021/jm401805h | ALK tyrosine kinase receptor | 2 |
| 24432909 | 10.1021/jm401805h | ADMET | 1 |
| 24432909 | 10.1021/jm401805h | Liver microsome | 1 |
| 24432909 | 10.1021/jm401805h | No relevant target | 1 |
| 31419130 | 10.1021/acs.jmedchem.9b00446 | ALK tyrosine kinase receptor | 1 |
| 31419130 | 10.1021/acs.jmedchem.9b00446 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine