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Compound Detail

CHEMBL1821850

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1821850
Phase Preclinical
Structure Type MOL
InChI Key QYENXTYKACLCGO-FQECFTEESA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
1.54
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O5
MW 403.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.37

Activity Summary

IC50 4 meas. best 7.35
EC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.35 6.605 44.6 4
Unchecked
CHEMBL612545
 EC50 5.92 5.465 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 44.6 nM 7.35 Inhibition of recombinant SARS CoV-1 main protease expressed using MCA-AVLQSGFR-... 35709506
Unchecked IC50 = 78.0 nM 7.11 Inhibition of MERS-CoV -Mpro using Ac-Abu-Tle-Leu-Gln-ACC as substrate incubated... 35709506
Unchecked IC50 = 600.0 nM 6.22 Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... 23218713
Unchecked EC50 = 1200.0 nM 5.92 Anti-viral activity against RV-A 14 infected in human H1-HeLa cells incubated fo... 39018526
Unchecked IC50 = 1820.0 nM 5.74 Inhibition of recombinant Norwalk virus 3C protease using Edans-EPDFHLQGPEDLAK-D... 21802286
Unchecked EC50 = 9650.0 nM 5.01 Anti-viral activity against RV-A 16 infected in human H1-HeLa cells incubated fo... 39018526

Literature References

PubMed DOI Target Context # Activities
21802286 10.1016/j.bmcl.2011.07.016 Unchecked 2
21802286 10.1016/j.bmcl.2011.07.016 NON-PROTEIN TARGET 2
21802286 10.1016/j.bmcl.2011.07.016 ADMET 2
35709506 10.1021/acs.jmedchem.2c00636 Unchecked 2
39018526 10.1021/acs.jmedchem.4c00899 Unchecked 2
23218713 10.1016/j.bmcl.2012.11.026 ADMET 1
23218713 10.1016/j.bmcl.2012.11.026 No relevant target 1
23218713 10.1016/j.bmcl.2012.11.026 NON-PROTEIN TARGET 1
23218713 10.1016/j.bmcl.2012.11.026 Unchecked 1

Data from ChEMBL 36 via Core Engine