Compound Detail
CHEMBL3127327
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3127327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIDFDZJZLOTZTM-UEECLIOXSA-N |
3
Targets
8
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
894.1
MW (Da)
7.69
ALogP
9
HBA
4
HBD
178.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.05 | 9.64 | 0.1 | 3 |
| Genome polyprotein CHEMBL5536 | EC50 | 10.05 | 10.05 | 0.1 | 1 |
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 9.87 | 9.44 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 220.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 22.37 | nM | Rattus norvegicus |
| F | 3.1 | % | Rattus norvegicus |
| T1/2 | 8.6 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| Tmax | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.09 | nM | 10.05 | Antiviral activity against HCV1b Con1 infected in human HuH7 cells assessed as i... | 24400777 |
| Genome polyprotein | EC50 | = | 0.09 | nM | 10.05 | Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... | 29653491 |
| Nonstructural protein 5A | EC50 | = | 0.136 | nM | 9.87 | Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... | 29653491 |
| Hepatitis C virus | EC50 | = | 0.138 | nM | 9.86 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
| Hepatitis C virus | EC50 | = | 0.986 | nM | 9.01 | Antiviral activity against HCV1a H77 infected in human HuH7 cells assessed as in... | 24400777 |
| Nonstructural protein 5A | EC50 | = | 0.986 | nM | 9.01 | Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... | 29653491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24400777 | 10.1021/jm401398x | Rattus norvegicus | 8 |
| 29653491 | 10.1021/acs.jmedchem.8b00082 | Genome polyprotein | 8 |
| 24400777 | 10.1021/jm401398x | Hepatitis C virus | 6 |
| 24400777 | 10.1021/jm401398x | No relevant target | 2 |
| 29653491 | 10.1021/acs.jmedchem.8b00082 | Nonstructural protein 5A | 2 |
| 24400777 | 10.1021/jm401398x | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine