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Compound Detail

CHEMBL2315041

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O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2315041
Phase Preclinical
Structure Type MOL
InChI Key YDHLZYPCVKECFG-AKQSQHNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.46
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.48
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 C24H33N3O5
MW 443.54
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 500.0 nM 6.3 Inhibition of Norovirus recombinant 3CL protease using Edans-EPDFHLQGPEDLAK-Dabc... 23218713

Literature References

PubMed DOI Target Context # Activities
23218713 10.1016/j.bmcl.2012.11.026 ADMET 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