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Compound Detail

CHEMBL2151201

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COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1

Basic Information

ChEMBL ID CHEMBL2151201
Phase Preclinical
Structure Type MOL
InChI Key OHEPEKBKAWCBHS-ZAHGZRRWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.41
ALogP
7
HBA
0
HBD
70.7
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 C24H23FN6O
MW 430.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 37.0 nM 7.43 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