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Compound Detail

CHEMBL4450206

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COC(=O)CCCCCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450206
Phase Preclinical
Structure Type MOL
InChI Key AONVZGOFYCPZOC-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.64
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O4S2
MW 394.52
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

EC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Feline immunodeficiency virus
CHEMBL613744
 EC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Feline immunodeficiency virus EC50 = 34.0 nM 7.47 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
31395510 10.1016/j.bmc.2019.07.047 No relevant target 1

Data from ChEMBL 36 via Core Engine