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Compound Detail

CHEMBL1092452

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CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092452
Phase Preclinical
Structure Type MOL
InChI Key FGTCQDBLQPQPQE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
1.74
ALogP
5
HBA
1
HBD
92.4
PSA (Ų)
0.83
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 C15H16ClN3O4S
MW 369.83
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 6.37 5.8 431.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 431.0 nM 6.37 Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assess... 20207136
Gamma-secretase IC50 = 5851.0 nM 5.23 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 1

Data from ChEMBL 36 via Core Engine