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Compound Detail

CHEMBL4473265

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COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473265
Phase Preclinical
Structure Type MOL
InChI Key SRFNPVTZUOVJAD-ZSMILFTGSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

853.0
MW (Da)
7.96
ALogP
9
HBA
4
HBD
183.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H52N8O7
MW 852.99
Aromatic Rings 6
Heavy Atoms 63
NP-Likeness -0.26

Activity Summary

EC50 7 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.74 10.4514 0.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.018 nM 10.74 Inhibition of NS5A in HCV genotype 2a JFH1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.027 nM 10.57 Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... 31230974
Nonstructural protein 5A EC50 = 0.03 nM 10.52 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.033 nM 10.48 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.045 nM 10.35 Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... 31230974
Nonstructural protein 5A EC50 = 0.05 nM 10.3 Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... 31230974
Nonstructural protein 5A EC50 = 0.063 nM 10.2 Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 replicon cells... 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 1

Data from ChEMBL 36 via Core Engine