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Compound Detail

CHEMBL3898731

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COc1ccc(/C=C/C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3898731
Phase Preclinical
Structure Type MOL
InChI Key OXEZOZAAWRJFHF-LFYBBSHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.96
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4S
MW 331.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 60000.0 nM 4.22 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