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Compound Detail

CHEMBL5595143

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CN(C)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595143
Phase Preclinical
Structure Type MOL
InChI Key SXMRSAGDCJGMTG-MNNMKWMVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
0.32
ALogP
5
HBA
2
HBD
103.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O4
MW 410.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.87

Activity Summary

EC50 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 6.55 6.05 282.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 282.5 nM 6.55 Antiviral activity against SARS CoV-2 GFP infected in african green monkey Vero ... 38630165
SARS-CoV-2 EC50 = 2784.0 nM 5.55 Antiviral activity against SARS CoV-2 GFP infected in african green monkey Vero ... 38630165

Literature References

PubMed DOI Target Context # Activities
38630165 10.1021/acs.jmedchem.3c02351 SARS-CoV-2 2
38630165 10.1021/acs.jmedchem.3c02351 Procathepsin L 1

Data from ChEMBL 36 via Core Engine