Compound Detail
CHEMBL4779222
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Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL4779222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTZVCMKQQAGWBA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
6.19
ALogP
8
HBA
4
HBD
121.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.65 | 5.65 | 2216.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 228.47 | ng.hr.mL-1 | Mus musculus |
| CL | 15.0 | mL.min-1.g-1 | Mus musculus |
| CL | 14.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 40.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 51.0 | nM | Mus musculus |
| F | 3.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 47.0 | nM | 7.33 | Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as... | 26750252 |
| Insulin receptor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells asse... | 26750252 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human ERG by dofetilide binding assay | 26750252 |
| BaF3 | IC50 | = | 2216.0 | nM | 5.65 | Antiproliferative activity against wild type mouse BaF3 cells assessed as reduct... | 26750252 |
| Cytochrome P450 3A4 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of CYP3A4 (unknown origin) using midazolam as substrate | 26750252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26750252 | 10.1016/j.bmcl.2015.11.049 | ADMET | 11 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Insulin receptor | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | BaF3 | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Cytochrome P450 3A4 | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | No relevant target | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine