Compound Detail
CHEMBL2403831
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CC(C)Oc1nc(C2CCNCC2)ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL2403831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAVBPSVJXCTZOC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
546.1
MW (Da)
4.84
ALogP
10
HBA
3
HBD
131.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 7.48 | 7.48 | 33.3 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.44 | 7.44 | 36.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.25 | 6.25 | 564.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.g-1 | Mus musculus |
| CL | 18.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 33.3 | nM | 7.48 | Cytotoxicity against human KARPAS299 cells after 2 to 3 days by luciferase repor... | 23742252 |
| ALK tyrosine kinase receptor | IC50 | = | 36.4 | nM | 7.44 | Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after... | 23742252 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human ERG by dofetilide binding assay | 23742252 |
| Insulin receptor | IC50 | = | 564.0 | nM | 6.25 | Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF... | 23742252 |
| BaF3 | IC50 | = | 3800.0 | nM | 5.42 | 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 | Liver microsomes | 2 |
| 23742252 | 10.1021/jm400402q | BaF3 | 1 |
| 23742252 | 10.1021/jm400402q | Insulin receptor | 1 |
| 23742252 | 10.1021/jm400402q | No relevant target | 1 |
| 23742252 | 10.1021/jm400402q | ALK tyrosine kinase receptor | 1 |
| 23742252 | 10.1021/jm400402q | KARPAS-299 | 1 |
| 23742252 | 10.1021/jm400402q | Liver | 1 |
| 23742252 | 10.1021/jm400402q | Cytochrome P450 3A4 | 1 |
| 23742252 | 10.1021/jm400402q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine