Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2059018

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059018
Phase Preclinical
Structure Type MOL
InChI Key HWKQEZCNMWMGCE-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
2.54
ALogP
6
HBA
1
HBD
119.4
PSA (Ų)
0.59
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 C16H18ClF3N4O4S
MW 454.86
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.92 7.92 12.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 12.1 nM 7.92 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