Compound Detail
CHEMBL2172312
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CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CC(C(C)(C)O)C4)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL2172312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYIFZPBVKQDGDV-WZJNIGMMSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.31
ALogP
5
HBA
3
HBD
102.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.82 | 8.76 | 1.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 105.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 1.5 | nM | 8.82 | Inhibition of ALK enzyme | 22734674 |
| ALK tyrosine kinase receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ALK Tyr1604 phosphorylation by cell based assay | 22734674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22734674 | 10.1021/jm3005866 | Unchecked | 3 |
| 22734674 | 10.1021/jm3005866 | Liver microsomes | 2 |
| 22734674 | 10.1021/jm3005866 | ALK tyrosine kinase receptor | 2 |
| 22734674 | 10.1021/jm3005866 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine