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Compound Detail

CHEMBL5271613

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CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\c1ccc(N(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271613
Phase Preclinical
Structure Type MOL
InChI Key JWPLKCWYGMPRGX-NMBJHOKLSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
4.34
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37N3O4
MW 539.68
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.09

Activity Summary

EC50 1 meas. best 4.75
Ki 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.18 6.18 660.0 1
SARS-CoV
CHEMBL4303836
 EC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 660.0 nM 6.18 Binding affinity to SARS CoV Main protease incubated for 20 mins by reverse-phas... 34798775
SARS-CoV EC50 = 18000.0 nM 4.75 Antiviral activity against SARS CoV 2019-nCoV/USA_WA1/2020 infected in African g... 34798775

Literature References

PubMed DOI Target Context # Activities
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV 1
34798775 10.1021/acs.jmedchem.1c00409 Vero C1008 1

Data from ChEMBL 36 via Core Engine