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Compound Detail

CHEMBL3950306

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O=C(/C=C/c1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950306
Phase Preclinical
Structure Type MOL
InChI Key DIHZURDKMZWILU-OVCLIPMQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
5.15
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16BrNO3S
MW 442.33
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 70000.0 nM 4.16 Antifilarial activity against Brugia malayi microfilariae isolated from peritone... 27592395

Literature References

PubMed DOI Target Context # Activities
27592395 10.1016/j.ejmech.2016.08.042 Molecular identity unknown 2
27592395 10.1016/j.ejmech.2016.08.042 NON-PROTEIN TARGET 1
27592395 10.1016/j.ejmech.2016.08.042 Brugia malayi 1

Data from ChEMBL 36 via Core Engine