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Compound Detail

CHEMBL5173559

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C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173559
Phase Preclinical
Structure Type MOL
InChI Key LEOCNIZCHQOMFL-RXFWQSSRSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

518.4
MW (Da)
6.50
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25Cl2N3O2
MW 518.44
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.05

Activity Summary

EC50 8 meas. best 7.66
IC50 6 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 7.66 6.1763 21.7 8
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.37 6.27 430.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 21.7 nM 7.66 Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g... 37229831
Replicase polyprotein 1ab IC50 = 430.0 nM 6.37 Inhibition of SARS-CoV-2 main protease 36561076
Replicase polyprotein 1ab IC50 = 430.0 nM 6.37 Inhibition of recombinant N-terminal GST-tagged SARS-Cov-2 Main protease 37244162
Replicase polyprotein 1ab IC50 = 430.0 nM 6.37 Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate mea... 37659195
SARS-CoV-2 EC50 = 670.0 nM 6.17 Antiviral activity against SARS-CoV-2 infected in Vero E6 cells 36475694
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 main protease incubated for 30 mins by FRET based assay 36475694
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 3CL protease 36760740
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay 38048696
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 36760740
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37244162
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero cell... 38048696
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37659195
SARS-CoV-2 EC50 = 2050.0 nM 5.69 Antiviral activity against SARS-CoV-2 infected in African green monkey Caco-2 ce... 36760740
SARS-CoV-2 EC50 = 2050.0 nM 5.69 Antiviral activity against SARS-CoV-2 WA1 infected in human A549-hACE2-TMPRSS2 c... 37244162

Literature References

PubMed DOI Target Context # Activities
36760740 10.1039/d2md00344a SARS-CoV-2 2
37244162 10.1016/j.ejmech.2023.115491 SARS-CoV-2 2
36760740 10.1039/d2md00344a Unchecked 1
37659195 10.1016/j.ejmech.2023.115772 SARS-CoV-2 1
37659195 10.1016/j.ejmech.2023.115772 Replicase polyprotein 1ab 1
38048696 10.1016/j.ejmech.2023.115979 SARS-CoV-2 1
38048696 10.1016/j.ejmech.2023.115979 Replicase polyprotein 1ab 1
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1
37229831 10.1016/j.ejmech.2023.115503 SARS-CoV-2 1
36760740 10.1039/d2md00344a Calpain1/2 1
36561076 10.1039/d2md00216g Replicase polyprotein 1ab 1
36760740 10.1039/d2md00344a Caspase-3 1
36760740 10.1039/d2md00344a Trypsin 1
36760740 10.1039/d2md00344a Replicase polyprotein 1ab 1
36475694 10.1021/acs.jmedchem.2c01716 Vero C1008 1
36475694 10.1021/acs.jmedchem.2c01716 Replicase polyprotein 1ab 1
36475694 10.1021/acs.jmedchem.2c01716 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine