Compound Detail
CHEMBL3687188
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CCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1N[C@H]1CC[C@H](O)CC1
Basic Information
| ChEMBL ID | CHEMBL3687188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWAFPCCSKIOXHE-MQMHXKEQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
2.00
ALogP
8
HBA
4
HBD
147.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EML4-ALK CHEMBL3883330 | IC50 | 7.77 | 7.47 | 17.0 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition Assay: A recombinant retrovirus was created from expression plasmid F... | - |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibition of EML4-fused ALK variant 1 (unknown origin) expressed in mouse BAF3 ... | 30878193 |
| EML4-ALK | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) e... | - |
| BaF3 | IC50 | = | 68.0 | nM | 7.17 | Antiproliferative activity against mouse BAF3 cells expressing EML4-fused ALK va... | 30878193 |
| EML4-ALK | IC50 | = | 68.0 | nM | 7.17 | 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