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Compound Detail

CHEMBL4574988

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C=CCN1C(=O)[C@]2(Cc3ccccc3)SS[C@H]1C(=O)N2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4574988
Phase Preclinical
Structure Type MOL
InChI Key ZXKXIFURHXWVKE-FPOVZHCZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.70
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.55
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 C21H20N2O2S2
MW 396.54
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.01

Activity Summary

EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Feline immunodeficiency virus
CHEMBL613744
 EC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Feline immunodeficiency virus EC50 = 890.0 nM 6.05 Antiviral activity against FIV infected in cat FL-4 cells assessed as reduction ... 31395510

Literature References

PubMed DOI Target Context # Activities
31395510 10.1016/j.bmc.2019.07.047 Unchecked 2
31395510 10.1016/j.bmc.2019.07.047 Feline immunodeficiency virus 1
31395510 10.1016/j.bmc.2019.07.047 ADMET 1

Data from ChEMBL 36 via Core Engine