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Compound Detail

CHEMBL4756136

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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756136
Phase Preclinical
Structure Type MOL
InChI Key CEMUHRBVCDSEOL-FNHZYXHNSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
1.28
ALogP
6
HBA
5
HBD
149.6
PSA (Ų)
0.34
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 C25H34N4O6
MW 486.57
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.20

Activity Summary

EC50 1 meas. best 5.0
IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
SARS-CoV
CHEMBL4303836
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7.0 nM 8.15 Reversible inhibition of SARS coronavirus Urbani 3CL protease(9985 to 10902) usi... 33054210
SARS-CoV EC50 = 10000.0 nM 5.0 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
33054210 10.1021/acs.jmedchem.0c01063 ADMET 1

Data from ChEMBL 36 via Core Engine