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Compound Detail

CHEMBL349091

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NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349091
Phase Preclinical
Structure Type MOL
InChI Key ZJGRMZILHPHGTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.15
ALogP
5
HBA
1
HBD
95.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19NO5S
MW 313.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steryl-sulfatase
CHEMBL3559
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steryl-sulfatase IC50 = 500.0 nM 6.3 Inhibition of estrone sulfatase 14741252

Literature References

PubMed DOI Target Context # Activities
14741252 10.1016/j.bmcl.2003.11.067 No relevant target 2
14741252 10.1016/j.bmcl.2003.11.067 Steryl-sulfatase 2

Data from ChEMBL 36 via Core Engine