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Compound Detail

CHEMBL4440405

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COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](COC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440405
Phase Preclinical
Structure Type MOL
InChI Key KTCLLYPBQDOVLD-TVHWNXBMSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

879.0
MW (Da)
6.50
ALogP
11
HBA
4
HBD
202.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H58N8O9
MW 879.03
Aromatic Rings 5
Heavy Atoms 64
NP-Likeness -0.15

Activity Summary

EC50 7 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 11.0 10.31 0.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.01 nM 11.0 Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 (M31) infected in human H... 31230974
Nonstructural protein 5A EC50 = 0.024 nM 10.62 Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ... 31230974
Nonstructural protein 5A EC50 = 0.034 nM 10.47 Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells... 31230974
Nonstructural protein 5A EC50 = 0.036 nM 10.44 Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim... 31230974
Nonstructural protein 5A EC50 = 0.061 nM 10.21 Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH... 31230974
Nonstructural protein 5A EC50 = 0.18 nM 9.74 Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel... 31230974
Nonstructural protein 5A EC50 = 0.206 nM 9.69 Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime... 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