Compound Detail
CHEMBL3687190
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CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1N[C@H]1CC[C@H](O)CC1
Basic Information
| ChEMBL ID | CHEMBL3687190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMSDACLHKRTMHM-JKIUYZKVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.8
MW (Da)
2.82
ALogP
10
HBA
4
HBD
132.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EML4-ALK CHEMBL3883330 | IC50 | 8.05 | 7.56 | 8.9 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 8.9 | nM | 8.05 | Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... | - |
| Unchecked | IC50 | = | 8.9 | nM | 8.05 | Inhibition of EML4-fused ALK variant 1 (unknown origin) expressed in mouse BAF3 ... | 30878193 |
| EML4-ALK | IC50 | = | 8.9 | nM | 8.05 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
| BaF3 | IC50 | = | 85.0 | nM | 7.07 | Antiproliferative activity against mouse BAF3 cells expressing EML4-fused ALK va... | 30878193 |
| EML4-ALK | IC50 | = | 85.0 | nM | 7.07 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30878193 | 10.1016/j.bmc.2019.03.018 | Unchecked | 1 |
| 30878193 | 10.1016/j.bmc.2019.03.018 | BaF3 | 1 |
| 30878193 | 10.1016/j.bmc.2019.03.018 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine