Compound Detail
CHEMBL1779191
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Basic Information
| ChEMBL ID | CHEMBL1779191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMXGMXGQJOXSFO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
5.41
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... | 21561771 |
| KARPAS-299 | IC50 | = | 490.0 | nM | 6.31 | Cytotoxicity against human KARPAS299 cells expressing NPM-ALK after 96 hrs by ce... | 21561771 |
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 |
Data from ChEMBL 36 via Core Engine