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Compound Detail

CHEMBL3134264

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3134264
Phase Preclinical
Structure Type MOL
InChI Key RHQCSJQRPZONRY-KCHLEUMXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
3.14
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42N4O6
MW 578.71
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.10

Activity Summary

EC50 1 meas. best 7.12
Ki 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.12 7.12 75.0 1
Unchecked
CHEMBL612545
 Ki 7.12 7.12 75.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 75.0 nM 7.12 Inhibition of recombinant His-tagged Norovirus 3C-like protease for 45 mins foll... 26258852
Unchecked Ki = 75.0 nM 7.12 Inhibition of Norwalk virus recombinant His6-tagged protease using EDANS-EPDFHLQ... 24244836

Literature References

PubMed DOI Target Context # Activities
24244836 10.1039/c3md00219e Unchecked 1
26258852 10.1021/acs.jmedchem.5b00762 Unchecked 1

Data from ChEMBL 36 via Core Engine