Compound Detail
CHEMBL2158586
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COc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
Basic Information
| ChEMBL ID | CHEMBL2158586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBLXWOQTZXCMKV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.60
ALogP
8
HBA
2
HBD
107.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.24 | 6.24 | 579.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in S... | 22141319 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based... | 22141319 |
| Insulin receptor | IC50 | = | 579.0 | nM | 6.24 | Inhibition of IR | 22141319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22141319 | 10.1021/jm2010767 | Rattus norvegicus | 3 |
| 22141319 | 10.1021/jm2010767 | Insulin receptor | 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 | Liver | 1 |
| 22141319 | 10.1021/jm2010767 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine