Compound Detail
CHEMBL3687209
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CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N(C)C)C3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
Basic Information
| ChEMBL ID | CHEMBL3687209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKINSUIQWLCNLI-IYHITUBLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
3.76
ALogP
8
HBA
4
HBD
119.6
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 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EML4-ALK CHEMBL3883330 | IC50 | 9.47 | 8.74 | 0.3 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 0.34 | nM | 9.47 | Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... | - |
| EML4-ALK | IC50 | = | 0.34 | nM | 9.47 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
| EML4-ALK | IC50 | = | 9.8 | nM | 8.01 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
Data from ChEMBL 36 via Core Engine