Compound Detail
CHEMBL2403837
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COCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL2403837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOXXIVRLCXQRPS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.2
MW (Da)
6.72
ALogP
9
HBA
2
HBD
105.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.36 | 7.36 | 43.5 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.46 | 6.46 | 349.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.3 | 5.3 | 4973.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 16.1 | nM | 7.79 | Cytotoxicity against human KARPAS299 cells after 2 to 3 days by luciferase repor... | 23742252 |
| ALK tyrosine kinase receptor | IC50 | = | 43.5 | nM | 7.36 | Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after... | 23742252 |
| Insulin receptor | IC50 | = | 349.0 | nM | 6.46 | Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF... | 23742252 |
| BaF3 | IC50 | = | 4973.0 | nM | 5.3 | Cytotoxicity against mouse BAF3 cells after 2 to 3 days by luciferase reporter g... | 23742252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23742252 | 10.1021/jm400402q | BaF3 | 1 |
| 23742252 | 10.1021/jm400402q | Insulin receptor | 1 |
| 23742252 | 10.1021/jm400402q | ALK tyrosine kinase receptor | 1 |
| 23742252 | 10.1021/jm400402q | KARPAS-299 | 1 |
Data from ChEMBL 36 via Core Engine