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Compound Detail

CHEMBL4852855

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C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852855
Phase Preclinical
Structure Type MOL
InChI Key YFUZVOLEKQFVCQ-FFXRMZKPSA-N
6
Targets
15
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

600.8
MW (Da)
3.15
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H48N4O7
MW 600.76
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 0.37

Activity Summary

IC50 7 meas. best 8.92
EC50 5 meas. best 7.52
Ki 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 8.92 8.92 1.2 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 8.05 7.315 9.0 6
SARS-CoV-2
CHEMBL4303835
 EC50 7.52 7.52 30.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 EC50 7.52 7.52 30.0 1
Replicase polyprotein 1a
CHEMBL3927
 Ki 7.28 7.28 53.0 1
Unchecked
CHEMBL612545
 Ki 7.28 7.28 53.0 2
SARS-CoV
CHEMBL4303836
 EC50 6.22 6.22 600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 1.2 nM 8.92 Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC as fluorogenic su... 37981443
Replicase polyprotein 1ab IC50 = 9.0 nM 8.05 Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of... 34271072
Replicase polyprotein 1ab IC50 = 12.0 nM 7.92 Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 ex... 38967785
Replicase polyprotein 1ab EC50 = 30.0 nM 7.52 Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells... 35779291
SARS-CoV-2 EC50 = 30.0 nM 7.52 Antiviral activity against SARS-Cov2 USA-WA1/2020 infected in African green monk... 35779291
SARS-CoV-2 EC50 = 30.0 nM 7.52 Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... 37659195
Unchecked Ki = 53.0 nM 7.28 Binding affinity to SARS coronavirus 1 3CL protease using Dabcyl-KTSAVLQ/SGFRKME... 34271072
Unchecked Ki = 53.0 nM 7.28 Binding affinity to SARS CoV Main protease incubated for 10 mins by FRET assay 34798775
Replicase polyprotein 1a Ki = 53.0 nM 7.28 Binding affinity to SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) ass... 37659195
Replicase polyprotein 1ab IC50 = 105.0 nM 6.98 Inhibition of N-terminal His/SUMO tagged recombinant SARS-CoV2 main protease exp... 35779291
Replicase polyprotein 1ab IC50 = 105.0 nM 6.98 Inhibition of recombinant SARS-CoV-2 Main protease by FRET analysis 38967785
Replicase polyprotein 1ab IC50 = 105.0 nM 6.98 Inhibition of SARS-Cov-2 Main protease by FRET assay 37981443
Replicase polyprotein 1ab IC50 = 105.0 nM 6.98 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... 37659195
SARS-CoV EC50 = 600.0 nM 6.22 Antiviral activity against SARS CoV infected in African green monkey Vero E6 cel... 34798775
SARS-CoV EC50 = 600.0 nM 6.22 Antiviral activity against SARS-CoV infected in african green monkey Vero E6 cel... 37659195

Literature References

PubMed DOI Target Context # Activities
35779291 10.1016/j.ejmech.2022.114570 Replicase polyprotein 1ab 2
38967785 10.1021/acs.jmedchem.4c00384 Replicase polyprotein 1ab 2
34798775 10.1021/acs.jmedchem.1c00409 Vero C1008 1
38608245 10.1021/acs.jmedchem.3c02416 HEK-293T 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1a 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 1
37981443 10.1016/j.ejmech.2023.115923 Replicase polyprotein 1ab 1
37981443 10.1016/j.ejmech.2023.115923 Procathepsin L 1
34271072 10.1016/j.bmcl.2021.128263 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 SARS-CoV 1
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 1
35779291 10.1016/j.ejmech.2022.114570 ADMET 1
35779291 10.1016/j.ejmech.2022.114570 Unchecked 1
35779291 10.1016/j.ejmech.2022.114570 SARS-CoV-2 1
34271072 10.1016/j.bmcl.2021.128263 Unchecked 1

Data from ChEMBL 36 via Core Engine