Compound Detail
CHEMBL3651885
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Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]nnc3n2)c(OC(C)C)cc1C1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3651885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYVDZBWKEAFWAG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
5.32
ALogP
10
HBA
3
HBD
138.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.3 | 5.3 | 5058.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 47.0 | nM | 7.33 | Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as... | 26750252 |
| ALK tyrosine kinase receptor | IC50 | = | 48.0 | nM | 7.32 | Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated... | - |
| Insulin receptor | IC50 | = | 5058.0 | nM | 5.3 | Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells asse... | 26750252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26750252 | 10.1016/j.bmcl.2015.11.049 | NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Insulin receptor | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | BaF3 | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine