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Compound Detail

CHEMBL2315029

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CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](C=O)CC1CCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2315029
Phase Preclinical
Structure Type MOL
InChI Key CZMUQIYXGOYLKC-BEEDKBRMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
1.68
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.50
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 C21H28FN3O5
MW 421.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 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