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Compound Detail

CHEMBL4534560

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Cn1c(-c2nc3n(n2)CCCC3c2ccccc2C(F)(F)F)cc2cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534560
Phase Preclinical
Structure Type MOL
InChI Key OGHNPBANPCEKIO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
5.25
ALogP
5
HBA
0
HBD
59.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3N5
MW 421.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 4000.0 nM 5.4 Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 asse... 31122869

Literature References

PubMed DOI Target Context # Activities
31122869 10.1016/j.bmcl.2019.05.023 Unchecked 1
31122869 10.1016/j.bmcl.2019.05.023 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine