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Compound Detail

CHEMBL4214282

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CC[Si](CC)(CC)c1ccc(N2[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214282
Phase Preclinical
Structure Type MOL
InChI Key CZTPXCSBMCSWAB-JSHGGYKJSA-N
2
Targets
11
Activities
1
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

952.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H73N7O8Si
MW 952.28

Activity Summary

EC50 11 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 11.0 10.175 0.0 2
Hepatitis C virus
CHEMBL379
 EC50 10.96 10.025 0.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3041.0 ng.hr.mL-1 Mus musculus
AUC 604.7 ng.hr.mL-1 Canis lupus familiaris
Cmax 208.13 nM Mus musculus
Cmax 30.64 nM Canis lupus familiaris
T1/2 22.5 hr Mus musculus
T1/2 12.7 hr Canis lupus familiaris
Tmax 3.0 hr Mus musculus
Tmax 10.5 hr Canis lupus familiaris

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 NS5A in HCV genotype 3a infected in human HuH7 replicon cells expr... 29454920
Hepatitis C virus EC50 = 0.011 nM 10.96 Antiviral activity against Hepatitis C virus subtype 1a H77 subgenomic replicon ... 32293179
Nonstructural protein 5A EC50 = 0.445 nM 9.35 Inhibition of NS5A in HCV genotype 6a infected in human HuH7 replicon cells expr... 29454920
Hepatitis C virus EC50 = 0.817 nM 9.09 Antiviral activity against Hepatitis C virus subtype 6a subgenomic replicon expr... 32293179

Literature References

PubMed DOI Target Context # Activities
29454920 10.1016/j.ejmech.2018.02.025 Mus musculus 40
29454920 10.1016/j.ejmech.2018.02.025 ADMET 18
29454920 10.1016/j.ejmech.2018.02.025 Nonstructural protein 5A 8
29454920 10.1016/j.ejmech.2018.02.025 Canis familiaris 4
32293179 10.1021/acs.jmedchem.0c00082 Hepatitis C virus 4
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 3A4 2
29454920 10.1016/j.ejmech.2018.02.025 Voltage-gated inwardly rectifying potassium channel KCNH2 2
29454920 10.1016/j.ejmech.2018.02.025 Huh-7 1
29454920 10.1016/j.ejmech.2018.02.025 Genome polyprotein 1
29454920 10.1016/j.ejmech.2018.02.025 HUVEC 1
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 2D6 1
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 2C19 1
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 2C9 1
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 2B6 1
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 1A2 1
29454920 10.1016/j.ejmech.2018.02.025 Cytochrome P450 2A6 1

Data from ChEMBL 36 via Core Engine