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Compound Detail

CHEMBL5532059

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Cc1cc(C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532059
Phase Preclinical
Structure Type MOL
InChI Key BYANSSVDPKLCON-DROSFRCNSA-N
3
Targets
19
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

589.7
MW (Da)
2.61
ALogP
7
HBA
4
HBD
159.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39N5O6
MW 589.69
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.30

Activity Summary

EC50 18 meas. best 7.1
IC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 7.1 6.4812 80.0 17
Human coronavirus OC43
CHEMBL5209665
 EC50 7.0 7.0 100.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.78 6.78 165.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens
T1/2 1.5 hr Homo sapiens
T1/2 1.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 80.0 nM 7.1 Antiviral activity against SARS-CoV-2 Omicron BA.1 harboring NSP5 E166V mutant i... 38432056
Human coronavirus OC43 EC50 = 100.0 nM 7.0 Antiviral activity against Human coronavirus OC43 infected in Vero cells assesse... 38432056
SARS-CoV-2 EC50 = 100.0 nM 7.0 Antiviral activity against SARS-CoV-2 infected in human Caco-2 cells assessed as... 38432056
SARS-CoV-2 EC50 = 130.0 nM 6.89 Antiviral activity against SARS-CoV-2 WA1 harboring NSP5 E166V mutant infected i... 38432056
SARS-CoV-2 EC50 = 150.0 nM 6.82 Antiviral activity against SARS-CoV-2 Omicron BA.1 harboring NSP5 T21I/E166V mut... 38432056
SARS-CoV-2 EC50 = 150.0 nM 6.82 Antiviral activity against SARS-CoV-2 Omicron BA.1 harboring NSP5 L50F/E166V mut... 38432056
Replicase polyprotein 1ab IC50 = 165.7 nM 6.78 Inhibition of amino-terminal His-SUMO tagged SARS-CoV-2 3CLpro using HilyteFluor... 38432056
SARS-CoV-2 EC50 = 170.0 nM 6.77 Antiviral activity against SARS-CoV-2 WA1 harboring NSP5 L50F/E166V mutant infec... 38432056
SARS-CoV-2 EC50 = 170.0 nM 6.77 Antiviral activity against SARS-CoV-2 WA1 harboring NSP5 T21I/E166V mutant infec... 38432056
SARS-CoV-2 EC50 = 200.0 nM 6.7 Antiviral activity against wild type SARS-CoV-2 WA1 infected in HEK293T cells me... 38432056
SARS-CoV-2 EC50 = 320.0 nM 6.5 Antiviral activity against wild type SARS-CoV-2 Omicron BA.1 infected in HEK293T... 38432056
SARS-CoV-2 EC50 = 360.0 nM 6.44 Antiviral activity against SARS-CoV-2 WA1 harboring NSP5 T21I mutant infected in... 38432056
SARS-CoV-2 EC50 = 390.0 nM 6.41 Antiviral activity against SARS-CoV-2 WA1 harboring NSP5 L50F/E166A/L167F mutant... 38432056
SARS-CoV-2 EC50 = 490.0 nM 6.31 Antiviral activity against SARS-CoV-2 Omicron BA.1 harboring NSP5 L50F/E166A/L16... 38432056
SARS-CoV-2 EC50 = 600.0 nM 6.22 Antiviral activity against SARS-CoV-2 hCoV-19/USA-WA1/2020 Washington strain inf... 38432056
SARS-CoV-2 EC50 = 680.0 nM 6.17 Antiviral activity against SARS-CoV-2 Omicron BA.1 harboring NSP5 T21I mutant in... 38432056
SARS-CoV-2 EC50 = 1100.0 nM 5.96 Antiviral activity against SARS-CoV-2 infected in human Calu-3 cells assessed as... 38432056
SARS-CoV-2 EC50 = 1100.0 nM 5.96 Antiviral activity against SARS-CoV-2 hCoV-19/USA/GA-EHC-2811C/2021 (Omicron B.1... 38432056
SARS-CoV-2 EC50 = 4600.0 nM 5.34 Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as reducti... 38432056

Literature References

PubMed DOI Target Context # Activities
38432056 10.1016/j.ejmech.2024.116263 SARS-CoV-2 34
38432056 10.1016/j.ejmech.2024.116263 ADMET 5
38432056 10.1016/j.ejmech.2024.116263 Replicase polyprotein 1ab 5
38432056 10.1016/j.ejmech.2024.116263 Human coronavirus OC43 2
38432056 10.1016/j.ejmech.2024.116263 Unchecked 1
38432056 10.1016/j.ejmech.2024.116263 CCRF-CEM 1
38432056 10.1016/j.ejmech.2024.116263 Huh-7 1
38432056 10.1016/j.ejmech.2024.116263 No relevant target 1
38432056 10.1016/j.ejmech.2024.116263 Caco-2 1
38432056 10.1016/j.ejmech.2024.116263 Calu-3 1

Data from ChEMBL 36 via Core Engine