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Compound Detail

CHEMBL4648291

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CCOC(=O)c1ccc(CN2CCN(C(=S)SCc3nc4ccccc4s3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648291
Phase Preclinical
Structure Type MOL
InChI Key FJQZJDYVGQCTAJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.7
MW (Da)
4.81
ALogP
7
HBA
0
HBD
45.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O2S3
MW 471.67
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.80

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 5.4 4.895 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 4000.0 nM 5.4 Antiviral activity against Respiratory syncytial virus B infected in Hep2 cells ... 32143992
Human orthopneumovirus EC50 = 40800.0 nM 4.39 Antiviral activity against Respiratory syncytial virus A strain Long infected in... 32143992

Literature References

PubMed DOI Target Context # Activities
32143992 10.1016/j.bmc.2020.115401 Human orthopneumovirus 2
32143992 10.1016/j.bmc.2020.115401 HEp-2 1

Data from ChEMBL 36 via Core Engine