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Compound Detail

CHEMBL4780074

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CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(O)CC2c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780074
Phase Preclinical
Structure Type MOL
InChI Key VZFDGCDPRGKJRJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.04
ALogP
9
HBA
3
HBD
110.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26FN7O2
MW 475.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 60.0 nM 7.22 Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid... 32890687

Literature References

PubMed DOI Target Context # Activities
32890687 10.1016/j.bmcl.2020.127530 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine