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Compound Detail

CHEMBL366574

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O=C(O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366574
Phase Preclinical
Structure Type MOL
InChI Key ISZHARSXKHHLKL-SANMLTNESA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

570.6
MW (Da)
5.17
ALogP
7
HBA
4
HBD
159.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N4O7
MW 570.60
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.62

Activity Summary

IC50 6 meas. best 7.72
EC50 2 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 7.72 7.72 19.0 1
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.6133 20.0 3
Hepatitis C virus
CHEMBL379
 EC50 4.19 4.19 64000.0 2
DNA-directed RNA polymerase subunit beta
CHEMBL1852
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 19.0 nM 7.72 Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase acti... 15013003
Hepatitis C virus IC50 = 19.0 nM 7.72 Inhibition of N-terminal hexahistidine tagged HCV 1b NS5B polymerase expressed i... 19945870
Unchecked IC50 = 20.0 nM 7.7 Inhibition of HCV NS5B polymerase 22849725
Unchecked IC50 = 27.0 nM 7.57 Inhibition of HCV NS5B polymerase 15615537
Unchecked IC50 = 27.0 nM 7.57 Inhibition of N-terminally tagged full-length HCV NS5B using biotinylated oligo(... 25768704
Hepatitis C virus EC50 = 64000.0 nM 4.19 Inhibition of subgenomic HCV RNA replication in Huh7 cells by cell-based replico... 15615537
Hepatitis C virus EC50 = 65000.0 nM 4.19 Antiviral activity against Hepatitis C virus Con1 genotype 1b expressing NS2-NS5... 24159919
DNA-directed RNA polymerase subunit beta IC50 = 100000.0 nM 4.0 Concentration required to inhibit RNA dependent RNA polymerase was determined fr... 15013003

Literature References

PubMed DOI Target Context # Activities
15013003 10.1016/j.bmcl.2003.12.032 DNA-directed RNA polymerase subunit beta 2
15615537 10.1021/jm040134d No relevant target 2
15013003 10.1016/j.bmcl.2003.12.032 RNA-directed RNA polymerase 1
15615537 10.1021/jm040134d Unchecked 1
15615537 10.1021/jm040134d Hepatitis C virus 1
19945870 10.1016/j.bmcl.2009.10.136 Hepatitis C virus 1
22849725 10.1021/jm3006788 Unchecked 1
24159919 10.1021/jm4011862 Hepatitis C virus 1
25768704 10.1016/j.ejmech.2015.03.012 Unchecked 1

Data from ChEMBL 36 via Core Engine