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Compound Detail

CHEMBL4069889

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

Basic Information

ChEMBL ID CHEMBL4069889
Phase Preclinical
Structure Type MOL
InChI Key BHEYVFCUNGMDHZ-KUDJGZQVSA-M
Parent Compound CHEMBL4117388
Active Moiety CHEMBL4117388
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

614.7
MW (Da)
0.84
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 C26H37N4NaO11S
MW 636.66
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.13

Activity Summary

EC50 1 meas. best 6.52
IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norovirus
CHEMBL4296584
 EC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norovirus EC50 = 300.0 nM 6.52 Antiviral activity against Norovirus infected in human HG23 cells assessed as in... 28671827
Unchecked IC50 = 1800.0 nM 5.75 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