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Compound Detail

CHEMBL436997

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C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)NCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436997
Phase Preclinical
Structure Type MOL
InChI Key GMBOLUSXSNCWAM-HSLMYDHPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
1.35
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.69
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 C21H22F2N4O3
MW 416.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 9.0 nM 8.05 Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 ... 17502137

Literature References

PubMed DOI Target Context # Activities
17502137 10.1016/j.bmcl.2007.04.082 Mus musculus 3
17502137 10.1016/j.bmcl.2007.04.082 Gamma-secretase 1
17502137 10.1016/j.bmcl.2007.04.082 Brain 1
17502137 10.1016/j.bmcl.2007.04.082 Plasma 1

Data from ChEMBL 36 via Core Engine