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Compound Detail

CHEMBL5853724

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NS(=O)(=O)c1ccc(C(=O)N2CC3(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4F)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5853724
Phase Preclinical
Structure Type MOL
InChI Key YHIBNXMKXSVXAN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

545.5
MW (Da)
3.25
ALogP
6
HBA
1
HBD
119.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F4N3O6S
MW 545.51
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ataxin-2
CHEMBL1795085
 IC50 9.0 9.0 1.0 1
Autotaxin
CHEMBL3691
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -
Ataxin-2 IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -

Data from ChEMBL 36 via Core Engine