Compound Detail
CHEMBL590850
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C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL590850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POVKMUXXHHNJIG-CECLQJIQSA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.66
ALogP
6
HBA
3
HBD
126.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
EC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.06 | 6.975 | 88.0 | 2 |
| Hepatitis C virus CHEMBL379 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.16 | 5.16 | 6900.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 44.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 88.0 | nM | 7.06 | Inhibition of HCV genotype 1b NS5Bdelta21 RNA dependent RNA polymerase expressed... | 24159919 |
| Hepatitis C virus | IC50 | = | 130.0 | nM | 6.89 | Inhibition of N-terminal hexahistidine tagged HCV 1b NS5B polymerase expressed i... | 19945870 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of N-terminally tagged full-length HCV NS5B using biotinylated oligo(... | 25768704 |
| Hepatitis C virus | EC50 | = | 6900.0 | nM | 5.16 | Antiviral activity against Hepatitis C virus subtype 1b by cell-based replicon a... | 19945870 |
| Hepatitis C virus | EC50 | = | 6900.0 | nM | 5.16 | Antiviral activity against HCV infected in human HuH7 cells assessed as inhibiti... | 25768704 |
| Cytochrome P450 3A4 | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of human liver CYP3A4 | 19945870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Unchecked | 4 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Hepatitis C virus | 2 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | No relevant target | 2 |
| 25768704 | 10.1016/j.ejmech.2015.03.012 | No relevant target | 2 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Liver microsomes | 1 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Cytochrome P450 1A2 | 1 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Cytochrome P450 2C9 | 1 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Cytochrome P450 2C19 | 1 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Cytochrome P450 2D6 | 1 |
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Cytochrome P450 3A4 | 1 |
| 24159919 | 10.1021/jm4011862 | Unchecked | 1 |
| 25768704 | 10.1016/j.ejmech.2015.03.012 | Unchecked | 1 |
| 25768704 | 10.1016/j.ejmech.2015.03.012 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine