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Compound Detail

CHEMBL2151217

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COc1cc(Nc2cccn3c(C)c(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151217
Phase Preclinical
Structure Type MOL
InChI Key QBIVBKHGSPOECV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
5.70
ALogP
6
HBA
1
HBD
56.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FN5O
MW 427.48
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Inhibition of gamma secretase assessed as reduction in Abeta42 production 21141968

Literature References

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

Data from ChEMBL 36 via Core Engine