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Compound Detail

CHEMBL1821830

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CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1821830
Phase Preclinical
Structure Type MOL
InChI Key SZARSNWHVAWQRF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
5.42
ALogP
4
HBA
2
HBD
85.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O2
MW 431.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 7.82 7.39 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 15.0 nM 7.82 Inhibition of human recombinant BACE1 after 60 mins by FRET assay 21707077
Beta-secretase 1 IC50 = 110.0 nM 6.96 Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation a... 21707077

Literature References

PubMed DOI Target Context # Activities
21707077 10.1021/jm200544q Beta-secretase 1 3
21707077 10.1021/jm200544q LLC-PK1 2

Data from ChEMBL 36 via Core Engine