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Compound Detail

CHEMBL3559293

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3559293
Phase Preclinical
Structure Type MOL
InChI Key BSPZFJDYQHDZNR-HTCLRFROSA-N
5
Targets
16
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
0.54
ALogP
7
HBA
5
HBD
171.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O8S
MW 485.56
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.25

Activity Summary

IC50 9 meas. best 9.66
EC50 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 9.66 7.936 0.2 5
Unchecked
CHEMBL612545
 IC50 9.62 7.685 0.2 4
Human coronavirus 229E
CHEMBL613837
 EC50 6.92 6.92 120.0 2
SARS-CoV-2
CHEMBL4303835
 EC50 6.4 5.9633 400.0 3
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 6.12 6.12 750.0 1
Unchecked
CHEMBL612545
 EC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 0.22 nM 9.66 Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) ce... 37043904
Unchecked IC50 = 0.24 nM 9.62 Inhibition of MERS 3CL protease expressed in Escherichia coli BL21(DE3) cells us... 37043904
Replicase polyprotein 1ab IC50 = 30.0 nM 7.52 Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) ... 34271072
Replicase polyprotein 1ab IC50 = 30.0 nM 7.52 Inhibition of SARS CoV-2 Main protease by FRET assay 34798775
Replicase polyprotein 1ab IC50 = 31.0 nM 7.51 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 34271072
Replicase polyprotein 1ab IC50 = 34.0 nM 7.47 Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... 34271072
Unchecked IC50 = 50.0 nM 7.3 Inhibition of SARS CoV Main protease by FRET assay 34798775
Unchecked IC50 = 110.0 nM 6.96 Inhibition of SARS-CoV-2 3CL protease using DABCYL-KTSAVLQ-SGFRKME-EDANS as subs... 34995923
Human coronavirus 229E EC50 = 120.0 nM 6.92 Antiviral activity against HCoV229E infected in BEAS-2B cells preincubated for 2... 37043904
Human coronavirus 229E EC50 = 120.0 nM 6.92 Antiviral activity against HCoV229E 37043904
Unchecked IC50 = 139.0 nM 6.86 Inhibition of SARS-CoV-2 3CL protease using Abz-SVTLQSG-Tyr(NO2)-R as substrate ... 34995923
SARS-CoV-2 EC50 = 400.0 nM 6.4 Antiviral activity against SARS-CoV-2 BetaCov/Belgium/GHB-03021/2020 infected in... 37043904
Middle East respiratory syndrome-related coronavirus EC50 = 750.0 nM 6.12 Antiviral activity against MERS IP/COV/MERS/Hu/France/FRA2 infected in Vero E6-G... 37043904
SARS-CoV-2 EC50 = 920.0 nM 6.04 Antiviral activity against SARS CoV-2 infected in African green monkey Vero E6 c... 34798775
SARS-CoV-2 EC50 = 3550.0 nM 5.45 Antiviral activity against SARS-CoV-2 BetaCov/Belgium/GHB-03021/2020 infected in... 37043904
Unchecked EC50 = 4500.0 nM 5.35 Inhibition of SARS-CoV-2 3CL protease using Abz-SVTLQSG-Tyr(NO2)-R as substrate ... 34995923

Literature References

PubMed DOI Target Context # Activities
34995923 10.1016/j.ejmech.2021.114046 Unchecked 4
37043904 10.1016/j.ejmech.2023.115311 ADMET 4
34271072 10.1016/j.bmcl.2021.128263 Replicase polyprotein 1ab 3
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 2
37043904 10.1016/j.ejmech.2023.115311 Replicase polyprotein 1ab 2
37043904 10.1016/j.ejmech.2023.115311 SARS-CoV-2 2
37043904 10.1016/j.ejmech.2023.115311 Human coronavirus 229E 2
34798775 10.1021/acs.jmedchem.1c00409 Vero C1008 1
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV-2 1
34798775 10.1021/acs.jmedchem.1c00409 Huh-7 1
34798775 10.1021/acs.jmedchem.1c00409 L929 1
37043904 10.1016/j.ejmech.2023.115311 Unchecked 1
37043904 10.1016/j.ejmech.2023.115311 Middle East respiratory syndrome-related coronavirus 1
37043904 10.1016/j.ejmech.2023.115311 BEAS-2B 1

Data from ChEMBL 36 via Core Engine