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Compound Detail

CHEMBL3763799

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COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763799
Phase Preclinical
Structure Type MOL
InChI Key KXZBJOSVAGHWQS-BBACVFHCSA-N
2
Targets
17
Activities
1
Assay Types
13
PK Parameters
10
Publications
0
Known Names

Molecular Properties

843.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H52F2N8O6Si
MW 843.02

Activity Summary

EC50 17 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 11.0 9.1145 0.0 11
Hepatitis C virus
CHEMBL379
 EC50 7.19 7.19 65.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.6 uM.hr/ml Rattus norvegicus
AUC 32.0 uM.hr/ml Canis lupus familiaris
AUC 26.0 uM.hr/ml Macaca fascicularis
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.7 mL.min-1.kg-1 Canis lupus familiaris
CL 0.7 mL.min-1.kg-1 Macaca fascicularis
F 64.0 % Rattus norvegicus
F 47.0 % Canis lupus familiaris
F 45.0 % Macaca fascicularis
T1/2 6.7 hr Rattus norvegicus
T1/2 10.0 hr Rattus norvegicus
T1/2 30.0 hr Canis lupus familiaris
T1/2 15.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.01 nM 11.0 Inhibition of HCV NS5A Y93H mutant in HCV genotype 1b assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 0.02 nM 10.7 Inhibition of HCV NS5A in HCV genotype 4a assessed as reduction in viral replica... 29653894
Nonstructural protein 5A EC50 = 0.02 nM 10.7 Inhibition of HCV NS5A L31V mutant in HCV genotype 1b assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 0.09 nM 10.05 Inhibition of HCV NS5A M28V mutant in HCV genotype 1a assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 0.2 nM 9.7 Inhibition of HCV NS5A in HCV genotype 3a assessed as reduction in viral replica... 29653894
Nonstructural protein 5A EC50 = 2.0 nM 8.7 Inhibition of HCV NS5A Q30H mutant in HCV genotype 1a assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 2.0 nM 8.7 Inhibition of HCV NS5A Y93C mutant in HCV genotype 1a assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 6.0 nM 8.22 Inhibition of HCV NS5A Q30R mutant in HCV genotype 1a assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 9.0 nM 8.05 Inhibition of HCV NS5A L31V mutant in HCV genotype 1a assessed as reduction in v... 29653894
Nonstructural protein 5A EC50 = 47.0 nM 7.33 Inhibition of HCV NS5A Y93H mutant in HCV genotype 1a assessed as reduction in v... 29653894
Hepatitis C virus EC50 = 65.0 nM 7.19 Antiviral activity against HCV genotype 1a expressing NS5A Y93H mutant by replic... 26850003
Nonstructural protein 5A EC50 = 77.0 nM 7.11 Inhibition of HCV NS5A in HCV genotype 2b assessed as reduction in viral replica... 29653894

Literature References

PubMed DOI Target Context # Activities
29653894 10.1016/j.bmcl.2018.03.049 Nonstructural protein 5A 14
29653894 10.1016/j.bmcl.2018.03.049 Rattus norvegicus 5
29653894 10.1016/j.bmcl.2018.03.049 Canis familiaris 5
29653894 10.1016/j.bmcl.2018.03.049 Cynomolgus monkey 5
26850003 10.1016/j.bmcl.2016.01.050 Hepatitis C virus 3
26850003 10.1016/j.bmcl.2016.01.050 Rattus norvegicus 2
29653894 10.1016/j.bmcl.2018.03.049 Nuclear receptor subfamily 1 group I member 2 2
29653894 10.1016/j.bmcl.2018.03.049 Cytochrome P450 3A4 1
29653894 10.1016/j.bmcl.2018.03.049 Cytochrome P450 2C9 1
29653894 10.1016/j.bmcl.2018.03.049 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine