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Compound Detail

CHEMBL4743032

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COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743032
Phase Preclinical
Structure Type MOL
InChI Key YVANQKRQLNQFTP-WDSOQIARSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
1.54
ALogP
5
HBA
4
HBD
129.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O5
MW 456.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.04

Activity Summary

EC50 1 meas. best 4.35
IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.88 6.88 131.0 1
SARS-CoV
CHEMBL4303836
 EC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 131.0 nM 6.88 Reversible inhibition of SARS coronavirus Urbani 3CL protease(9985 to 10902) usi... 33054210
SARS-CoV EC50 = 45000.0 nM 4.35 Antiviral activity against SARS COV-1 infected in monkey vero 76 cells assessed ... 33054210

Literature References

PubMed DOI Target Context # Activities
33054210 10.1021/acs.jmedchem.0c01063 SARS-CoV 1
33054210 10.1021/acs.jmedchem.0c01063 Unchecked 1

Data from ChEMBL 36 via Core Engine