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Compound Detail

CHEMBL4850298

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

Basic Information

ChEMBL ID CHEMBL4850298
Phase Preclinical
Structure Type MOL
InChI Key QYENXTYKACLCGO-BZSNNMDCSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
1.54
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O5
MW 403.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.37

Activity Summary

IC50 10 meas. best 7.38
EC50 5 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 7.51 6.294 31.0 5
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.38 6.6 42.0 5
Replicase polyprotein 1a
CHEMBL3927
 IC50 7.16 7.16 70.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 IC50 6.55 6.44 280.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 31.0 nM 7.51 Antiviral activity against SARS-CoV-2 Wuhan-HU-1 infected in HEK293T cells asses... 37080108
Replicase polyprotein 1ab IC50 = 42.0 nM 7.38 Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... 34271072
SARS-CoV-2 IC50 = 70.0 nM 7.16 Antiviral activity against SARS CoV-2 infected in African green monkey Vero E6 c... 34798775
Replicase polyprotein 1a IC50 = 70.0 nM 7.16 Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... 37659195
Unchecked IC50 = 280.0 nM 6.55 Inhibition of MERS-CoV 3CLpro using FAM-SAVLQ as substrate preincubated with enz... 37080108
SARS-CoV-2 EC50 = 320.0 nM 6.5 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34118724
Replicase polyprotein 1ab IC50 = 380.0 nM 6.42 Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAV... 37080108
Unchecked IC50 = 400.0 nM 6.4 Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... 34118724
Replicase polyprotein 1ab IC50 = 400.0 nM 6.4 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 36169610
Replicase polyprotein 1ab IC50 = 400.0 nM 6.4 Inhibition of SARS-CoV-2 3CL protease measured after 10 mins by FRET assay 36760740
Replicase polyprotein 1ab IC50 = 400.0 nM 6.4 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... 37659195
Unchecked IC50 = 430.0 nM 6.37 Inhibition of SARS CoV Main protease by FRET assay 34798775
SARS-CoV-2 EC50 = 1500.0 nM 5.82 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34118724
SARS-CoV-2 EC50 = 1500.0 nM 5.82 Antiviral activity against SARS-CoV-2/CANADA/VIDO 01/2020 infected in African gr... 36169610
SARS-CoV-2 EC50 = 1500.0 nM 5.82 Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... 37659195

Literature References

PubMed DOI Target Context # Activities
34118724 10.1016/j.ejmech.2021.113584 No relevant target 5
34118724 10.1016/j.ejmech.2021.113584 SARS-CoV-2 2
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 2
34798775 10.1021/acs.jmedchem.1c00409 Huh-7 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1a 1
37080108 10.1016/j.ejmech.2023.115376 HEK-293T 1
37080108 10.1016/j.ejmech.2023.115376 Unchecked 1
37080108 10.1016/j.ejmech.2023.115376 Replicase polyprotein 1ab 1
37080108 10.1016/j.ejmech.2023.115376 SARS-CoV-2 1
36760740 10.1039/d2md00344a Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 L929 1
34271072 10.1016/j.bmcl.2021.128263 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV-2 1
36169610 10.1021/acs.jmedchem.2c01005 SARS-CoV-2 1
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 1
34118724 10.1016/j.ejmech.2021.113584 Vero C1008 1
34118724 10.1016/j.ejmech.2021.113584 Unchecked 1

Data from ChEMBL 36 via Core Engine