Compound Detail
CHEMBL4078188
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CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C)cc12
Basic Information
| ChEMBL ID | CHEMBL4078188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCWQOCLBLVNNLJ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
6.39
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.72
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.72 | 8.635 | 1.9 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.3333 | hr | Macaca mulatta |
| T1/2 | 0.2333 | hr | Canis lupus familiaris |
| T1/2 | 1.017 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells after 3 ... | 28430437 |
| Hepatitis C virus | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against HCV genotype 1a infected in human HuH7 cells after 3 ... | 28430437 |
| Unchecked | EC50 | = | 55.0 | nM | 7.26 | Inhibition of HCV genotype 1b NS5B replicase C316N mutant infected in human HuH7... | 28430437 |
| Cytochrome P450 2C8 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of microsomal CYP2C8 (unknown origin) | 28430437 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 1600.0 | nM | 5.8 | Transactivation of PXR (unknown origin) | 28430437 |
| Cytochrome P450 3A4 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of microsomal CYP3A4 (unknown origin) | 28430437 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of human ERG by thallium flux assay | 28430437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Liver | 6 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | No relevant target | 2 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Hepatitis C virus | 2 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | ADMET | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Cytochrome P450 3A4 | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Cytochrome P450 2C8 | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Rattus norvegicus | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Plasma | 1 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine