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Compound Detail

CHEMBL4764415

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COc1cccc2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764415
Phase Preclinical
Structure Type MOL
InChI Key FTJJLHJSQOEVCN-YYWHXJBOSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
1.09
ALogP
6
HBA
5
HBD
149.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O6
MW 506.56
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.19

Activity Summary

EC50 1 meas. best 4.33
IC50 1 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.99 6.99 103.0 1
SARS-CoV
CHEMBL4303836
 EC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 103.0 nM 6.99 Reversible inhibition of SARS coronavirus Urbani 3CL protease(9985 to 10902) usi... 33054210
SARS-CoV EC50 = 47000.0 nM 4.33 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