Compound Detail
CHEMBL4086080
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CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccncc5)CC4)ccc3C)cc12
Basic Information
| ChEMBL ID | CHEMBL4086080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFNAHHVLKHHZHY-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
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 3 meas. best 9.08
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.08 | 8.58 | 0.8 | 2 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.2 | 7.2 | 63.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.83 | nM | 9.08 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells after 3 ... | 28430437 |
| Hepatitis C virus | EC50 | = | 8.3 | nM | 8.08 | Antiviral activity against HCV genotype 1a infected in human HuH7 cells after 3 ... | 28430437 |
| Cytochrome P450 2C8 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of microsomal CYP2C8 (unknown origin) | 28430437 |
| Unchecked | EC50 | = | 63.0 | nM | 7.2 | Inhibition of HCV genotype 1b NS5B replicase C316N mutant infected in human HuH7... | 28430437 |
| Cytochrome P450 3A4 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of microsomal CYP3A4 (unknown origin) | 28430437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Liver | 4 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Hepatitis C virus | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine