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Compound Detail

CHEMBL471668

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O=C(N/N=C/c1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471668
Phase Preclinical
Structure Type MOL
InChI Key CFDUYWNRGKVQDY-DOZBRYHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
3.49
ALogP
4
HBA
2
HBD
87.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrN3O3S
MW 486.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

EC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Simian immunodeficiency virus
CHEMBL613499
 EC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Simian immunodeficiency virus EC50 = 15300.0 nM 4.82 Antiviral activity against SIV-induced syncytium in human CEM174 cells assessed ... 19297155

Literature References

PubMed DOI Target Context # Activities
19297155 10.1016/j.bmcl.2009.02.116 ADMET 2
19297155 10.1016/j.bmcl.2009.02.116 Simian immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine