Compound Detail
CHEMBL2158518
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COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(C)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
Basic Information
| ChEMBL ID | CHEMBL2158518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INVMLEPLZRDFOO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
3.52
ALogP
9
HBA
2
HBD
135.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
| T1/2 | 0.5167 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Homo sapiens |
| T1/2 | 0.1 | hr | Macaca mulatta |
| T1/2 | 0.6667 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 6.0 | nM | 8.22 | Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in S... | 22141319 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based... | 22141319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22141319 | 10.1021/jm2010767 | Rattus norvegicus | 3 |
| 22141319 | 10.1021/jm2010767 | Liver microsomes | 3 |
| 22141319 | 10.1021/jm2010767 | Unchecked | 1 |
| 22141319 | 10.1021/jm2010767 | NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | 1 |
| 22141319 | 10.1021/jm2010767 | ALK tyrosine kinase receptor | 1 |
| 22141319 | 10.1021/jm2010767 | ADMET | 1 |
| 22141319 | 10.1021/jm2010767 | Liver | 1 |
| 22141319 | 10.1021/jm2010767 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine