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Compound Detail

CHEMBL5202760

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C[C@]12CC[C@]3(C)c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202760
Phase Preclinical
Structure Type MOL
InChI Key ZLEVRSKYAFKJBL-DKKFBQAASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
2.87
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NO4S
MW 363.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.09

Activity Summary

IC50 1 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steryl-sulfatase
CHEMBL3559
 IC50 10.19 10.19 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steryl-sulfatase IC50 = 0.065 nM 10.19 Inhibition of estrone sulfatase in human MCF7 cells assessed as inhibition of [3... 35964426

Literature References

PubMed DOI Target Context # Activities
35964426 10.1016/j.ejmech.2022.114658 Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine