Compound Detail
CHEMBL4572977
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CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
Basic Information
| ChEMBL ID | CHEMBL4572977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFHYNTCELNSYBE-KESTWPANSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
4.15
ALogP
8
HBA
4
HBD
119.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EML4-ALK CHEMBL3883330 | IC50 | 9.03 | 8.495 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EML4-ALK | IC50 | = | 0.94 | nM | 9.03 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
| EML4-ALK | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
Data from ChEMBL 36 via Core Engine