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Compound Detail

CHEMBL376067

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Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376067
Phase Preclinical
Structure Type MOL
InChI Key BUHSVFACBDQDIV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.9
MW (Da)
5.18
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClNO4S
MW 427.91
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 4.37
IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.37 4.37 43000.0 1
Unchecked
CHEMBL612545
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 43000.0 nM 4.37 Inhibition of beta amyloid protein 38 in human H4 cells overexpressing APP695 17181139
Unchecked IC50 = 56000.0 nM 4.25 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 4

Data from ChEMBL 36 via Core Engine