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Compound Detail

CHEMBL4088437

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COC(=O)C(C)NC(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088437
Phase Preclinical
Structure Type MOL
InChI Key HKKKLIZQJRUUCW-XRIGPHBZSA-M
Parent Compound CHEMBL4117859
Active Moiety CHEMBL4117859
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

654.7
MW (Da)
1.76
ALogP
10
HBA
5
HBD
215.5
PSA (Ų)
0.11
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41N4NaO11S
MW 676.72
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 0.11

Activity Summary

EC50 1 meas. best 6.7
IC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norovirus
CHEMBL4296584
 EC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norovirus EC50 = 200.0 nM 6.7 Antiviral activity against Norovirus infected in human HG23 cells assessed as in... 28671827
Unchecked IC50 = 10200.0 nM 4.99 Inhibition of Norovirus 3CL protease using Edans-DFHLQ/GP-Dabcyl as substrate af... 28671827

Literature References

PubMed DOI Target Context # Activities
28671827 10.1021/acs.jmedchem.7b00497 Norovirus 1
28671827 10.1021/acs.jmedchem.7b00497 Unchecked 1

Data from ChEMBL 36 via Core Engine