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Compound Detail

CHEMBL2059017

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NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059017
Phase Preclinical
Structure Type MOL
InChI Key ZDXONHJLNLMWIQ-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.8
MW (Da)
2.15
ALogP
6
HBA
1
HBD
119.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClF3N4O4S
MW 440.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.61 7.61 24.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 24.4 nM 7.61 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