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Compound Detail

CHEMBL4216808

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CN1CCN(C(=O)c2c(NC(=O)c3ccccc3O)sc3c2CCCCC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216808
Phase Preclinical
Structure Type MOL
InChI Key VDYXYRVTGGABFJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.36
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O3S
MW 413.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

EC50 1 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 94000.0 nM 4.03 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 28666191

Literature References

PubMed DOI Target Context # Activities
28666191 10.1016/j.ejmech.2017.06.015 Influenza A virus 1
28666191 10.1016/j.ejmech.2017.06.015 PA/PB1 1
28666191 10.1016/j.ejmech.2017.06.015 MDCK 1

Data from ChEMBL 36 via Core Engine