Compound Detail
CHEMBL1779201
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Basic Information
| ChEMBL ID | CHEMBL1779201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKKQUJHYJQWYHQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.43
ALogP
5
HBA
1
HBD
72.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.57 | 7.57 | 27.0 | 2 |
| KARPAS-299 CHEMBL2366156 | IC50 | 7.32 | 7.32 | 47.9 | 2 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 7.08 | 7.08 | 83.9 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.1 | mL.min-1.g-1 | Mus musculus |
| CL | 9.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.1 | mL.min-1.g-1 | Mus musculus |
| CL | 9.6 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... | 21561771 |
| ALK tyrosine kinase receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of ALK activity by TR-FRET assay | 21823617 |
| KARPAS-299 | IC50 | = | 47.9 | nM | 7.32 | Cytotoxicity against human KARPAS299 cells expressing NPM-ALK after 96 hrs by ce... | 21561771 |
| KARPAS-299 | IC50 | = | 47.9 | nM | 7.32 | Antiproliferative activity against of human KARPAS299 cells after 96 hrs by cell... | 21823617 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 83.9 | nM | 7.08 | Inhibition of KIT activity by TR-FRET assay | 21823617 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 137.0 | nM | 6.86 | Inhibition of KDR activity by TR-FRET assay | 21823617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21561771 | 10.1016/j.bmcl.2011.04.020 | ALK tyrosine kinase receptor | 1 |
| 21561771 | 10.1016/j.bmcl.2011.04.020 | KARPAS-299 | 1 |
| 21561771 | 10.1016/j.bmcl.2011.04.020 | Liver | 1 |
| 21561771 | 10.1016/j.bmcl.2011.04.020 | Liver microsomes | 1 |
| 21823617 | 10.1021/jm200652u | Liver | 1 |
| 21823617 | 10.1021/jm200652u | Liver microsomes | 1 |
| 21823617 | 10.1021/jm200652u | KARPAS-299 | 1 |
| 21823617 | 10.1021/jm200652u | Hepatocyte growth factor receptor | 1 |
| 21823617 | 10.1021/jm200652u | Mast/stem cell growth factor receptor Kit | 1 |
| 21823617 | 10.1021/jm200652u | Vascular endothelial growth factor receptor 2 | 1 |
| 21823617 | 10.1021/jm200652u | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine