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Compound Detail

CHEMBL576972

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COc1ccc(Cn2cccc2C(NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576972
Phase Preclinical
Structure Type MOL
InChI Key PNCQLCWJKFEHSR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.0
MW (Da)
4.94
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN2O3S2
MW 439.00
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.75

Activity Summary

EC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.88 4.88 13320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 13320.0 nM 4.88 Inhibition of gamma-secretase-mediated cleavage of human APP expressed in CHO ce... 19443228

Literature References

PubMed DOI Target Context # Activities
19443228 10.1016/j.bmc.2009.04.052 Unchecked 4

Data from ChEMBL 36 via Core Engine