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Compound Detail

CHEMBL1090407

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CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090407
Phase Preclinical
Structure Type MOL
InChI Key PXZHQXQGCCNTBI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
2.05
ALogP
5
HBA
1
HBD
95.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19ClN4O4S
MW 398.87
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 6.46 5.77 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 350.0 nM 6.46 Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assess... 20207136
Gamma-secretase IC50 = 8251.0 nM 5.08 Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells afte... 20207136

Literature References

PubMed DOI Target Context # Activities
20207136 10.1016/j.bmcl.2010.02.039 Gamma-secretase 4
20207136 10.1016/j.bmcl.2010.02.039 Liver microsomes 2

Data from ChEMBL 36 via Core Engine