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Compound Detail

CHEMBL3828650

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NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828650
Phase Preclinical
Structure Type MOL
InChI Key PCBOWMZAEDDKNH-HOTGVXAUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
2.71
ALogP
6
HBA
1
HBD
119.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F4N3O6S
MW 531.48
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 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 Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E c... 26745766
Unchecked IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 ... -

Literature References

PubMed DOI Target Context # Activities
26745766 10.1021/acs.jmedchem.5b01599 Autotaxin 1

Data from ChEMBL 36 via Core Engine