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Compound Detail

CHEMBL4649663

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S=C(SCc1nc2ccccc2s1)N1CCN(CCc2ccccc2)CC1

Basic Information

ChEMBL ID CHEMBL4649663
Phase Preclinical
Structure Type MOL
InChI Key IMNHJNMCXFRLOV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
4.67
ALogP
5
HBA
0
HBD
19.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3S3
MW 413.64
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.86

Activity Summary

EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human orthopneumovirus
CHEMBL613127
EC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human orthopneumovirus EC50 = 7700.0 nM 5.11 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 1
32143992 10.1016/j.bmc.2020.115401 HEp-2 1

Data from ChEMBL 36 via Core Engine