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Compound Detail

CHEMBL4128485

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CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)CCC(=O)N1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128485
Phase Preclinical
Structure Type MOL
InChI Key CNNOTOUAPBRZBD-ASVWTAOFSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

616.8
MW (Da)
3.70
ALogP
6
HBA
4
HBD
137.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H44N4O6
MW 616.76
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.31

Activity Summary

EC50 1 meas. best 5.21
IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL4295547
 IC50 6.3 6.3 502.0 1
Norovirus
CHEMBL4296584
 EC50 5.21 5.21 6190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease IC50 = 502.0 nM 6.3 Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-lab... 29779977
Norovirus EC50 = 6190.0 nM 5.21 Antiviral activity against Norovirus prototypic GI.1 infected in human HG23 cell... 29779977

Literature References

PubMed DOI Target Context # Activities
29779977 10.1016/j.bmcl.2018.05.012 Protease 2
29779977 10.1016/j.bmcl.2018.05.012 Nonstructural polyprotein 2
29779977 10.1016/j.bmcl.2018.05.012 Norovirus 2
29779977 10.1016/j.bmcl.2018.05.012 Huh-7 1
29779977 10.1016/j.bmcl.2018.05.012 PBMC 1
29779977 10.1016/j.bmcl.2018.05.012 CCRF-CEM 1
29779977 10.1016/j.bmcl.2018.05.012 Vero 1

Data from ChEMBL 36 via Core Engine