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Compound Detail

CHEMBL368589

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O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368589
Phase Preclinical
Structure Type MOL
InChI Key GVEQGAVYRVXEKL-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

682.2
MW (Da)
8.54
ALogP
6
HBA
2
HBD
104.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H37ClFN3O5
MW 682.19
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.02

Activity Summary

EC50 9 meas. best 6.8
IC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.85 7.85 14.0 2
Hepatitis C virus
CHEMBL379
 EC50 6.8 6.0067 160.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 14.0 nM 7.85 Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B ... 16854079
RNA-directed RNA polymerase IC50 = 14.0 nM 7.85 Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 4... -
Hepatitis C virus EC50 = 160.0 nM 6.8 Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... 18694956
Hepatitis C virus EC50 = 210.0 nM 6.68 Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... 18694956
Hepatitis C virus EC50 = 380.0 nM 6.42 Inhibition of HCV subgenomic RNA replication in Huh5-2 cells after 48 hrs by rep... 16854079
Hepatitis C virus EC50 = 490.0 nM 6.31 Antiviral activity against Hepatitis C virus genotype 1a H77 infected in human H... 18694956
Hepatitis C virus EC50 = 500.0 nM 6.3 Effective concentration to inhibit RNA replication in hepatitis C virus 15743173
Hepatitis C virus EC50 = 900.0 nM 6.05 Antiviral activity against Hepatitis C virus isolate Con1 infected in human Huh7... 18694956
Hepatitis C virus EC50 = 1500.0 nM 5.82 Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... 18694956
Hepatitis C virus EC50 = 6900.0 nM 5.16 Antiviral activity against Hepatitis C virus genotype 2a JFH1 infected in human ... 18694956
Hepatitis C virus EC50 = 30000.0 nM 4.52 Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B ... 18694956

Literature References

PubMed DOI Target Context # Activities
18694956 10.1128/aac.00533-08 Hepatitis C virus 16
16854079 10.1021/jm060269e Rattus norvegicus 2
- 10.1007/s00044-012-0186-8 RNA-directed RNA polymerase 2
15633995 10.1021/jm0400101 Genome polyprotein 1
15743173 10.1021/jm049122i RNA-directed RNA polymerase 1
15743173 10.1021/jm049122i Hepatitis C virus 1
16854079 10.1021/jm060269e ADMET 1
16854079 10.1021/jm060269e Huh-5-2 1
16854079 10.1021/jm060269e Hepatitis C virus 1
16854079 10.1021/jm060269e RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine