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Compound Detail

CHEMBL2151159

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COc1cc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151159
Phase Preclinical
Structure Type MOL
InChI Key RZRVOKNDQSZQTB-ZOXUKVPXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.88
ALogP
6
HBA
0
HBD
57.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O
MW 411.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.0 nM 7.96 Inhibition of gamma secretase assessed as reduction in Abeta42 production 21141968

Literature References

PubMed DOI Target Context # Activities
21141968 10.1021/jm101168r Unchecked 1

Data from ChEMBL 36 via Core Engine