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Compound Detail

CHEMBL4740540

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CC(C)(C)C[C@H](NC(=O)[C@H]1CCCO1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740540
Phase Preclinical
Structure Type MOL
InChI Key PFJSVGDZMGOTSD-RZLSGREXSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
-0.34
ALogP
6
HBA
4
HBD
133.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H33N3O6
MW 411.50
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.42

Activity Summary

EC50 1 meas. best 4.48
IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 7.04 91.0 1
SARS-CoV
CHEMBL4303836
 EC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 91.0 nM 7.04 Reversible inhibition of SARS coronavirus Urbani 3CL protease(9985 to 10902) usi... 33054210
SARS-CoV EC50 = 33000.0 nM 4.48 Antiviral activity against SARS COV-1 infected in monkey vero 76 cells assessed ... 33054210

Literature References

PubMed DOI Target Context # Activities
33054210 10.1021/acs.jmedchem.0c01063 SARS-CoV 1
33054210 10.1021/acs.jmedchem.0c01063 Unchecked 1

Data from ChEMBL 36 via Core Engine