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Compound Detail

CHEMBL5570210

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CC(C)c1ccc(F)c2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570210
Phase Preclinical
Structure Type MOL
InChI Key QRTUECBYTYJXHL-ANMXJASRSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
2.74
ALogP
4
HBA
3
HBD
111.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33FN4O4
MW 496.58
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.28

Activity Summary

IC50 7 meas. best 7.8
EC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.384 16.0 5
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.66 7.66 22.0 1
Replicase polyprotein 1a
CHEMBL3927
 IC50 7.52 7.52 30.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 7.22 7.22 60.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.92 6.92 120.0 1
Human coronavirus OC43
CHEMBL5209665
 EC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Inhibition of HCoV-HKU1 main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substr... 38518735
Replicase polyprotein 1ab IC50 = 22.0 nM 7.66 Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Esch... 38518735
Unchecked IC50 = 26.0 nM 7.58 Inhibition of HCoV-229E main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substr... 38518735
Replicase polyprotein 1a IC50 = 30.0 nM 7.52 Inhibition of SARS-CoV-1 main protease using DabcylKTSAVLQSGFRKM-(Edan) as subst... 38518735
Unchecked IC50 = 35.0 nM 7.46 Inhibition of HCoV-OC43 main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substr... 38518735
Unchecked IC50 = 40.0 nM 7.4 Inhibition of HCoV-NL63 main protease using Dabcyl-YNSTLQSGLKKM-(Edans) as subst... 38518735
Human coronavirus 229E EC50 = 60.0 nM 7.22 Antiviral activity against HCoV-229E infected in human MRC5 cells assessed as re... 38518735
SARS-CoV-2 EC50 = 120.0 nM 6.92 Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in human HeLa cells ... 38518735
Unchecked IC50 = 210.0 nM 6.68 Inhibition of MERS main protease using Dbcyl-YGSTLQAGLRKM-(Edans) as substrate p... 38518735
Human coronavirus OC43 EC50 = 290.0 nM 6.54 Antiviral activity against HCoV-OC43 infected in human Huh-7 cells assessed as r... 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