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Compound Detail

CHEMBL2151307

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COc1cc(C)c(Cc2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)n[nH]2)cc1C(C)C

Basic Information

ChEMBL ID CHEMBL2151307
Phase Preclinical
Structure Type MOL
InChI Key BNAJMEMZVOEJFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.40
ALogP
7
HBA
1
HBD
90.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O2
MW 432.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.11

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