Compound Detail
CHEMBL2403848
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Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL2403848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZXIZEAAKHQALQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
570.2
MW (Da)
6.51
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 7.88 | 7.88 | 13.1 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.76 | 7.76 | 17.3 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.6 | 5.6 | 2517.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.52 | 5.52 | 3020.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 13.1 | nM | 7.88 | Cytotoxicity against human KARPAS299 cells after 2 to 3 days by luciferase repor... | 23742252 |
| ALK tyrosine kinase receptor | IC50 | = | 17.3 | nM | 7.76 | Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after... | 23742252 |
| Insulin receptor | IC50 | = | 510.0 | nM | 6.29 | Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF... | 23742252 |
| BaF3 | IC50 | = | 2517.0 | nM | 5.6 | Cytotoxicity against mouse BAF3 cells after 2 to 3 days by luciferase reporter g... | 23742252 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3020.0 | nM | 5.52 | Inhibition of human ERG by dofetilide binding assay | 23742252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23742252 | 10.1021/jm400402q | Liver microsomes | 3 |
| 23742252 | 10.1021/jm400402q | No relevant target | 1 |
| 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 | Liver | 1 |
| 23742252 | 10.1021/jm400402q | KARPAS-299 | 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