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Compound Detail

CHEMBL4527794

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N#CCCNc1cc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527794
Phase Preclinical
Structure Type MOL
InChI Key UFZSEYMEFYPRRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

423.3
MW (Da)
5.32
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N6
MW 423.31
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 680.0 nM 6.17 Inhibition of gamma secretase in mouse Neuro2 cells expressing endogenous levels... 31122869

Literature References

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

Data from ChEMBL 36 via Core Engine