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Compound Detail

CHEMBL5202049

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COc1cc(O)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(N)c3)n(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202049
Phase Preclinical
Structure Type MOL
InChI Key RKSJTDUPPZINHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
2.52
ALogP
8
HBA
2
HBD
93.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV-2 EC50 = 10000.0 nM 5.0 Antiviral activity against SARS-CoV-2 infected in eGFP expressing African green ... 35571875

Literature References

PubMed DOI Target Context # Activities
35571875 10.1021/acsmedchemlett.2c00123 SARS-CoV-2 1
35571875 10.1021/acsmedchemlett.2c00123 Vero C1008 1

Data from ChEMBL 36 via Core Engine