Compound Detail
CHEMBL3125176
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COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3125176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAGHZROTMFIHPV-CLLHQPRTSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
760.9
MW (Da)
5.41
ALogP
8
HBA
4
HBD
175.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 10.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.55 | 10.07 | 0.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.028 | nM | 10.55 | Antiviral activity against Hepatitis C virus genotype 1b expressed in human Huh7... | 24900814 |
| Hepatitis C virus | EC50 | = | 0.028 | nM | 10.55 | Antiviral activity against HCV genotype 1b NK/R2AN infected in human Huh7.5.1 ce... | 26134551 |
| Hepatitis C virus | EC50 | = | 0.26 | nM | 9.59 | Antiviral activity against Hepatitis C virus type 2a expressing JFH1 assessed as... | 24900814 |
| Hepatitis C virus | EC50 | = | 0.26 | nM | 9.59 | Antiviral activity against HCV genotype 2a JFH5a infected in human Huh7.5.1 cell... | 26134551 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | EC50 | = | 9800.0 | nM | 5.01 | Binding affinity to human ERG by fluorescence polarization assay | 24900814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900814 | 10.1021/ml4003293 | Plasma | 3 |
| 24900814 | 10.1021/ml4003293 | NON-PROTEIN TARGET | 2 |
| 24900814 | 10.1021/ml4003293 | Hepatitis C virus | 2 |
| 26134551 | 10.1016/j.ejmech.2015.06.033 | Hepatitis C virus | 2 |
| 24900814 | 10.1021/ml4003293 | Cytochrome P450 3A4 | 1 |
| 24900814 | 10.1021/ml4003293 | Cytochrome P450 2D6 | 1 |
| 24900814 | 10.1021/ml4003293 | Cytochrome P450 2C9 | 1 |
| 24900814 | 10.1021/ml4003293 | Cytochrome P450 1A2 | 1 |
| 24900814 | 10.1021/ml4003293 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900814 | 10.1021/ml4003293 | ADMET | 1 |
| 26134551 | 10.1016/j.ejmech.2015.06.033 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine