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Compound Detail

CHEMBL323941

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CSC1NC(=O)n2cnc(CCCCCOCc3ccccc3)c2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323941
Phase Preclinical
Structure Type MOL
InChI Key MPWBAWOTSFJNPY-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
68.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O2S
MW 360.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.66 5.66 2200.0 1
MDCK
CHEMBL614068
 IC50 4.96 4.605 11100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2200.0 nM 5.66 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 11100.0 nM 4.96 Inhibitory concentration against influenza virus A in MDCK cells 7658442
MDCK IC50 = 55800.0 nM 4.25 Inhibitory concentration against influenza virus B in MDCK cells 7658442

Literature References

PubMed DOI Target Context # Activities
7658442 10.1021/jm00018a015 MDCK 3
7658442 10.1021/jm00018a015 HeLa 2
7658442 10.1021/jm00018a015 Vero 2
7658442 10.1021/jm00018a015 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine