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Compound Detail

CHEMBL5565858

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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4ccccc4)CCCC3)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565858
Phase Preclinical
Structure Type MOL
InChI Key KOUVVHAGIUSYCU-ZONLJJFTSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
2.19
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N3O4
MW 465.59
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 0.48

Activity Summary

IC50 8 meas. best 7.82
EC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 IC50 7.68 7.114 21.0 5
Replicase polyprotein 1a
CHEMBL3927
 IC50 7.32 7.32 48.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.96 6.96 110.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 6.96 6.96 110.0 1
Human coronavirus OC43
CHEMBL5209665
 EC50 6.55 6.55 280.0 1
Cathepsin B
CHEMBL4072
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 15.0 nM 7.82 Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Esch... 38518735
Unchecked IC50 = 21.0 nM 7.68 Inhibition of HCoV-HKU1 main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substr... 38518735
Unchecked IC50 = 46.0 nM 7.34 Inhibition of HCoV-229E main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substr... 38518735
Replicase polyprotein 1a IC50 = 48.0 nM 7.32 Inhibition of SARS-CoV-1 main protease using DabcylKTSAVLQSGFRKM-(Edan) as subst... 38518735
Unchecked IC50 = 55.0 nM 7.26 Inhibition of HCoV-OC43 main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substr... 38518735
SARS-CoV-2 EC50 = 110.0 nM 6.96 Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in human HeLa cells ... 38518735
Human coronavirus 229E EC50 = 110.0 nM 6.96 Antiviral activity against HCoV-229E infected in human MRC5 cells assessed as re... 38518735
Unchecked IC50 = 180.0 nM 6.75 Inhibition of HCoV-NL63 main protease using Dabcyl-YNSTLQSGLKKM-(Edans) as subst... 38518735
Human coronavirus OC43 EC50 = 280.0 nM 6.55 Antiviral activity against HCoV-OC43 infected in human Huh-7 cells assessed as r... 38518735
Unchecked IC50 = 290.0 nM 6.54 Inhibition of MERS main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substrate p... 38518735
Cathepsin B IC50 = 29000.0 nM 4.54 Inhibition of human Cathepsin B 38518735

Literature References

PubMed DOI Target Context # Activities
38518735 10.1016/j.bmc.2023.117577 Unchecked 5
38518735 10.1016/j.bmc.2023.117577 Replicase polyprotein 1ab 1
38518735 10.1016/j.bmc.2023.117577 SARS-CoV-2 1
38518735 10.1016/j.bmc.2023.117577 HeLa 1
38518735 10.1016/j.bmc.2023.117577 Replicase polyprotein 1a 1
38518735 10.1016/j.bmc.2023.117577 Cathepsin B 1
38518735 10.1016/j.bmc.2023.117577 Human coronavirus OC43 1
38518735 10.1016/j.bmc.2023.117577 Human coronavirus 229E 1
38518735 10.1016/j.bmc.2023.117577 Huh-7 1
38518735 10.1016/j.bmc.2023.117577 MRC5 1

Data from ChEMBL 36 via Core Engine