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Compound Detail

CHEMBL4791652

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O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791652
Phase Preclinical
Structure Type MOL
InChI Key MIUBNBDMUMQCLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
1.64
ALogP
6
HBA
0
HBD
101.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O6
MW 378.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15500.0 nM 4.81 Inhibition of SARS CoV2 C-terminal His6-tagged 3CL protease expressed in Escheri... 32798789

Literature References

PubMed DOI Target Context # Activities
32798789 10.1016/j.ejmech.2020.112702 Unchecked 1

Data from ChEMBL 36 via Core Engine