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Compound Detail

CHEMBL400638

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CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400638
Phase Preclinical
Structure Type MOL
InChI Key HFJZRWCWCVNTKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.17
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O3
MW 455.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 20.0 nM 7.7 Inhibition of human gamma secretase in HEK293 cells by reporter gene assay 17869099

Literature References

PubMed DOI Target Context # Activities
17869099 10.1016/j.bmcl.2007.07.078 Gamma-secretase 2
17869099 10.1016/j.bmcl.2007.07.078 Liver microsomes 2

Data from ChEMBL 36 via Core Engine