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Compound Detail

CHEMBL4530384

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CCOC(=O)CCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1

Basic Information

ChEMBL ID CHEMBL4530384
Phase Preclinical
Structure Type MOL
InChI Key UBMQMQHRTVNQDH-HOTGVXAUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
1.86
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.57
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 C16H18N2O4S2
MW 366.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Feline immunodeficiency virus
CHEMBL613744
EC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

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
31395510 10.1016/j.bmc.2019.07.047 No relevant target 1

Data from ChEMBL 36 via Core Engine