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Compound Detail

CHEMBL4565239

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COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=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 CHEMBL4565239
Phase Preclinical
Structure Type MOL
InChI Key GXDGJFIBYNZDAU-FPPGZCKWSA-N
1
Targets
17
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

835.0
MW (Da)
6.63
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 C45H54N8O8
MW 834.97
Aromatic Rings 5
Heavy Atoms 61
NP-Likeness -0.23

Activity Summary

EC50 17 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.85 9.8656 0.0 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.014 nM 10.85 Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim... 31230974
Nonstructural protein 5A EC50 = 0.021 nM 10.68 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.024 nM 10.62 Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... 31230974
Nonstructural protein 5A EC50 = 0.026 nM 10.59 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.026 nM 10.59 Inhibition of NS5A in wild type HCV genotype 1b infected in human HuH7 replicon ... 31230974
Nonstructural protein 5A EC50 = 0.037 nM 10.43 Inhibition of NS5A in wild type HCV genotype 1a infected in human HuH7 replicon ... 31230974
Nonstructural protein 5A EC50 = 0.086 nM 10.07 Inhibition of NS5A Y93H mutant in HCV genotype 1b infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.135 nM 9.87 Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... 31230974
Nonstructural protein 5A EC50 = 0.15 nM 9.82 Inhibition of NS5A Q30H mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.19 nM 9.72 Inhibition of NS5A M28T mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.22 nM 9.66 Inhibition of NS5A Q30R mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.22 nM 9.66 Inhibition of NS5A Y93C mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 0.28 nM 9.55 Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... 31230974
Nonstructural protein 5A EC50 = 0.37 nM 9.43 Inhibition of NS5A L31M mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 4.7 nM 8.33 Inhibition of NS5A Y93H mutant in HCV genotype 1a infected in human HuH7 replico... 31230974
Nonstructural protein 5A EC50 = 10.4 nM 7.98 Inhibition of NS5A Q30E mutant in HCV genotype 1a infected in human HuH7 replico... 31230974

Literature References

PubMed DOI Target Context # Activities
31230974 10.1016/j.bmcl.2019.04.027 Nonstructural protein 5A 17
31230974 10.1016/j.bmcl.2019.04.027 ADMET 2

Data from ChEMBL 36 via Core Engine