Compound Detail
CHEMBL3687216
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CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL3687216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYUIFYMZMDAJRX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
2.57
ALogP
9
HBA
4
HBD
114.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EML4-ALK CHEMBL3883330 | IC50 | 9.0 | 8.31 | 1.0 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... | - |
| EML4-ALK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
| EML4-ALK | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
Data from ChEMBL 36 via Core Engine