Compound Detail
CHEMBL3128075
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Basic Information
| ChEMBL ID | CHEMBL3128075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZEJOJRZSRSZQC-CYBMUJFWSA-N |
1
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
3.23
ALogP
8
HBA
1
HBD
96.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Ki 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 8.59 | 8.59 | 2.6 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.85 | 7.1167 | 14.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.0 | 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 | = | 2.6 | nM | 8.59 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24432909 |
| ALK tyrosine kinase receptor | Ki | = | 2.6 | nM | 8.59 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 14.0 | nM | 7.85 | Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 176.0 | nM | 6.75 | Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... | 24432909 |
| ALK tyrosine kinase receptor | IC50 | = | 176.0 | nM | 6.75 | 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 |
| 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 |
| 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