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Compound Detail

CHEMBL5808385

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COc1ccc(OC(F)(F)F)cc1S(=O)(=O)Nc1cncc(C(=O)Oc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5808385
Phase Preclinical
Structure Type MOL
InChI Key LTBFMOOERJUKCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
4.01
ALogP
7
HBA
1
HBD
103.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F3N2O6S
MW 468.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 550.0 nM 6.26 Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor cand... -

Data from ChEMBL 36 via Core Engine