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Compound Detail

CHEMBL4583723

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COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583723
Phase Preclinical
Structure Type MOL
InChI Key SVIMHPLJLPQHHH-SORRNWNHSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

849.0
MW (Da)
7.01
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H56N8O8
MW 849.00
Aromatic Rings 5
Heavy Atoms 62
NP-Likeness -0.15

Activity Summary

EC50 7 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.96 10.5214 0.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.011 nM 10.96 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.012 nM 10.92 Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 (M31) infected in human H... 31230974
Nonstructural protein 5A EC50 = 0.015 nM 10.82 Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim... 31230974
Nonstructural protein 5A EC50 = 0.017 nM 10.77 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.061 nM 10.21 Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... 31230974
Nonstructural protein 5A EC50 = 0.067 nM 10.17 Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... 31230974
Nonstructural protein 5A EC50 = 0.157 nM 9.8 Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... 31230974

Literature References

PubMed DOI Target Context # Activities
31230974 10.1016/j.bmcl.2019.04.027 Nonstructural protein 5A 7
31230974 10.1016/j.bmcl.2019.04.027 ADMET 2

Data from ChEMBL 36 via Core Engine