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Compound Detail

CHEMBL5170425

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COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170425
Phase Preclinical
Structure Type MOL
InChI Key NCMBMJWVGROMTF-QOKNQOGYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

488.0
MW (Da)
2.90
ALogP
5
HBA
4
HBD
136.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClN5O4
MW 487.99
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.37

Activity Summary

IC50 6 meas. best 8.04
EC50 4 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 8.04 8.04 9.1 2
SARS-CoV-2
CHEMBL4303835
 EC50 6.63 5.9025 233.0 4
Cathepsin S
CHEMBL2954
 IC50 6.4 6.4 400.0 1
Procathepsin L
CHEMBL3837
 IC50 6.33 6.33 470.0 1
Cathepsin B
CHEMBL4072
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 9.1 nM 8.04 Inhibition of SARS-CoV-2 3CL protease by FRET assay 34778773
Replicase polyprotein 1ab IC50 = 9.1 nM 8.04 Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay 38048696
SARS-CoV-2 EC50 = 233.0 nM 6.63 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34778773
Cathepsin S IC50 = 400.0 nM 6.4 Inhibition of human cathepsin S 34778773
Procathepsin L IC50 = 470.0 nM 6.33 Inhibition of human cathepsin L 34778773
SARS-CoV-2 EC50 = 2200.0 nM 5.66 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34778773
SARS-CoV-2 EC50 = 2200.0 nM 5.66 Antiviral activity against SARS-CoV-2 Canada/Vido 01/2020 infected in African gr... 38048696
SARS-CoV-2 EC50 = 2200.0 nM 5.66 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37659195
Cathepsin B IC50 = 18000.0 nM 4.75 Inhibition of human cathepsin B 34778773

Literature References

PubMed DOI Target Context # Activities
34778773 10.1039/D1MD00247C SARS-CoV-2 2
34778773 10.1039/D1MD00247C Vero C1008 2
34778773 10.1039/D1MD00247C A549 2
34778773 10.1039/D1MD00247C Procathepsin L 2
34778773 10.1039/D1MD00247C Cathepsin B 2
34778773 10.1039/D1MD00247C Cathepsin S 2
34778773 10.1039/D1MD00247C Replicase polyprotein 1ab 1
38048696 10.1016/j.ejmech.2023.115979 Replicase polyprotein 1ab 1
38048696 10.1016/j.ejmech.2023.115979 SARS-CoV-2 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine