Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4588741

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588741
Phase Preclinical
Structure Type MOL
InChI Key MKXHOXQZCNYTGQ-HATOFZBRSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

887.0
MW (Da)
6.98
ALogP
11
HBA
4
HBD
202.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H54N8O9
MW 887.01
Aromatic Rings 5
Heavy Atoms 65
NP-Likeness -0.18

Activity Summary

EC50 9 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.89 10.22 0.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.013 nM 10.89 Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.022 nM 10.66 Inhibition of NS5A in HCV genotype 6a HK6 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.081 nM 10.09 Inhibition of NS5A in HCV genotype 5a SA13 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.11 nM 9.96 Inhibition of NS5A in HCV genotype 6e D88 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.12 nM 9.92 Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... 31230974
Nonstructural protein 5A EC50 = 0.29 nM 9.54 Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... 31230974
Nonstructural protein 5A EC50 = 0.48 nM 9.32 Inhibition of NS5A in HCV genotype 2a J6 infected in human HuH7 replicon cells a... 31230974

Literature References

PubMed DOI Target Context # Activities
31230974 10.1016/j.bmcl.2019.04.027 Nonstructural protein 5A 9
31230974 10.1016/j.bmcl.2019.04.027 ADMET 2

Data from ChEMBL 36 via Core Engine