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Compound Detail

CHEMBL4783620

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CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783620
Phase Preclinical
Structure Type MOL
InChI Key KGHYEZHKSVQRJH-SZMVWBNQSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
0.88
ALogP
5
HBA
5
HBD
140.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O5
MW 442.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.21

Activity Summary

EC50 1 meas. best 4.7
IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.42 7.42 38.0 1
SARS-CoV
CHEMBL4303836
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 38.0 nM 7.42 Reversible inhibition of SARS coronavirus Urbani 3CL protease(9985 to 10902) usi... 33054210
SARS-CoV EC50 = 20000.0 nM 4.7 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