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Compound Detail

CHEMBL4436929

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436929
Phase Preclinical
Structure Type MOL
InChI Key CZJLHTLISCSKPK-ACZARZSMSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

794.9
MW (Da)
6.01
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H50N8O8
MW 794.91
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness -0.17

Activity Summary

EC50 11 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.8 9.702 0.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A in HCV genotype 6a HK6 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.022 nM 10.66 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.029 nM 10.54 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.029 nM 10.54 Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim... 31230974
Nonstructural protein 5A EC50 = 0.055 nM 10.26 Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... 31230974
Nonstructural protein 5A EC50 = 0.056 nM 10.25 Inhibition of NS5A in HCV genotype 5a SA13 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 1.16 nM 8.94 Inhibition of NS5A in HCV genotype 6e D88 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 1.77 nM 8.75 Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infecte... 31230974
Nonstructural protein 5A EC50 = 5.9 nM 8.23 Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 re... 31230974
Nonstructural protein 5A EC50 = 8.81 nM 8.05 Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... 31230974

Literature References

PubMed DOI Target Context # Activities
31230974 10.1016/j.bmcl.2019.04.027 Nonstructural protein 5A 14
31230974 10.1016/j.bmcl.2019.04.027 ADMET 3

Data from ChEMBL 36 via Core Engine