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Compound Detail

CHEMBL219752

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CCCCCCCCS(=O)(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219752
Phase Preclinical
Structure Type MOL
InChI Key NYSZJLBULGZBBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
6.17
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClNO4S
MW 450.00
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25000.0 nM 4.6 Inhibition of beta amyloid protein 42 in human H4 cells overexpressing APP695 17181139

Literature References

PubMed DOI Target Context # Activities
17181139 10.1021/jm0610200 Unchecked 3

Data from ChEMBL 36 via Core Engine