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Compound Detail

CHEMBL5844672

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CCCOC(=O)c1cncc(NS(=O)(=O)c2cc(Br)ccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5844672
Phase Preclinical
Structure Type MOL
InChI Key CGNPYZULUWASGQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
3.22
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17BrN2O5S
MW 429.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.57

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