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Compound Detail

CHEMBL1821829

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CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1821829
Phase Preclinical
Structure Type MOL
InChI Key HYWGNSXXNDFBQD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.48
ALogP
5
HBA
2
HBD
104.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O
MW 415.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.41 6.09 390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 390.0 nM 6.41 Inhibition of human recombinant BACE1 after 60 mins by FRET assay 21707077
Beta-secretase 1 IC50 = 1700.0 nM 5.77 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