Compound Detail
CHEMBL3687211
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CCOc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3687211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAKADIJGGFRWMM-SAIGFBBZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
580.8
MW (Da)
3.21
ALogP
10
HBA
4
HBD
132.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EML4-ALK CHEMBL3883330 | IC50 | 9.59 | 8.84 | 0.3 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 0.26 | nM | 9.59 | Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... | - |
| EML4-ALK | IC50 | = | 0.26 | nM | 9.59 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
| EML4-ALK | IC50 | = | 8.1 | nM | 8.09 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
Data from ChEMBL 36 via Core Engine