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Compound Detail

CHEMBL6045152

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CCCNC(=O)c1cncc(NS(=O)(=O)c2cc(OC(F)(F)F)ccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6045152
Phase Preclinical
Structure Type MOL
InChI Key MNNSHGXODXRQKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
2.93
ALogP
6
HBA
2
HBD
106.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3N3O5S
MW 433.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.83

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