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Compound Detail

CHEMBL4204257

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204257
Phase Preclinical
Structure Type MOL
InChI Key HCTJSELELLHDAA-JIJYKOJWSA-N
2
Targets
9
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1045.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C57H67F3N10O6
MW 1045.22

Activity Summary

EC50 9 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5536
 EC50 10.89 10.612 0.0 5
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.11 10.11 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4590.0 ng.hr.mL-1 Mus musculus
CL 25.0 mL.min-1.kg-1 Homo sapiens
CL 53.33 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein EC50 = 0.013 nM 10.89 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.013 nM 10.89 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.02 nM 10.7 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.021 nM 10.68 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.078 nM 10.11 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.126 nM 9.9 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491

Literature References

PubMed DOI Target Context # Activities
29653491 10.1021/acs.jmedchem.8b00082 Nonstructural protein 5A 10
29653491 10.1021/acs.jmedchem.8b00082 Genome polyprotein 7
29653491 10.1021/acs.jmedchem.8b00082 No relevant target 3
29653491 10.1021/acs.jmedchem.8b00082 ADMET 2
29653491 10.1021/acs.jmedchem.8b00082 Mus musculus 1

Data from ChEMBL 36 via Core Engine