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Compound Detail

CHEMBL2059818

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N#CCCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059818
Phase Preclinical
Structure Type MOL
InChI Key DIJHZYZBKQGJCA-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
3.22
ALogP
4
HBA
1
HBD
104.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19ClF3N3O3S
MW 425.86
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.96 7.96 11.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 11.1 nM 7.96 Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cel... 22420884

Literature References

PubMed DOI Target Context # Activities
22420884 10.1021/jm300094u ADMET 1
22420884 10.1021/jm300094u Liver microsomes 1
22420884 10.1021/jm300094u Gamma-secretase 1

Data from ChEMBL 36 via Core Engine