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Compound Detail

CHEMBL4535885

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COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)CC(O)(CO)C4)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535885
Phase Preclinical
Structure Type MOL
InChI Key OOCSEUUBJVNJTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
3.82
ALogP
6
HBA
3
HBD
107.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21ClN4O3
MW 448.91
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 39.0 nM 7.41 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 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine