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Compound Detail

CHEMBL4639233

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FC(F)(F)c1cccc(CN2CCN(C(=S)SCc3nc4ccccc4s3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639233
Phase Preclinical
Structure Type MOL
InChI Key GURCFPXNBJMSTQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.65
ALogP
5
HBA
0
HBD
19.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F3N3S3
MW 467.61
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.25

Activity Summary

EC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
 EC50 5.48 5.45 3300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 3300.0 nM 5.48 Antiviral activity against Respiratory syncytial virus A strain Long infected in... 32143992
Human orthopneumovirus EC50 = 3800.0 nM 5.42 Antiviral activity against Respiratory syncytial virus B infected in Hep2 cells ... 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