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Compound Detail

CHEMBL4851462

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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851462
Phase Preclinical
Structure Type MOL
InChI Key QCRLRBSKQJIUTG-MPGHIAIKSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
1.53
ALogP
5
HBA
4
HBD
129.4
PSA (Ų)
0.41
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 C23H30N4O5
MW 442.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.26

Activity Summary

IC50 5 meas. best 7.4
EC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 7.4 7.4 40.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 7.22 7.22 60.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.6 6.325 250.0 4
Procathepsin L
CHEMBL3837
 IC50 6.55 6.55 280.0 1
Cathepsin B
CHEMBL4072
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 40.0 nM 7.4 Inhibition of human cathepsin S 34778773
Unchecked IC50 = 60.0 nM 7.22 Inhibition of SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ... 34118724
Replicase polyprotein 1ab IC50 = 60.0 nM 7.22 Inhibition of SARS-CoV-2 3CL protease by FRET assay 34778773
SARS-CoV-2 EC50 = 250.0 nM 6.6 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34118724
SARS-CoV-2 EC50 = 250.0 nM 6.6 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34778773
Procathepsin L IC50 = 280.0 nM 6.55 Inhibition of human cathepsin L 34778773
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34118724
SARS-CoV-2 EC50 = 900.0 nM 6.05 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero E6 c... 34778773
Cathepsin B IC50 = 2000.0 nM 5.7 Inhibition of human cathepsin B 34778773

Literature References

PubMed DOI Target Context # Activities
34118724 10.1016/j.ejmech.2021.113584 SARS-CoV-2 2
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
34118724 10.1016/j.ejmech.2021.113584 Unchecked 1
34118724 10.1016/j.ejmech.2021.113584 Vero C1008 1
34778773 10.1039/D1MD00247C Replicase polyprotein 1ab 1
34778773 10.1039/D1MD00247C Cathepsin B 1
34778773 10.1039/D1MD00247C Cathepsin S 1

Data from ChEMBL 36 via Core Engine