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Compound Detail

CHEMBL430032

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Nc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4s3)cc2)cc1

Basic Information

ChEMBL ID CHEMBL430032
Phase Preclinical
Structure Type MOL
InChI Key IYMKTIUMYQDBSU-NSCUHMNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
6.45
ALogP
4
HBA
1
HBD
48.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21FN2OS
MW 404.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

Ki 1 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 9.38 9.38 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.42 nM 9.38 Displacement of [125I]TZDM from beta amyloid protein 42 18226893

Literature References

PubMed DOI Target Context # Activities
18226893 10.1016/j.bmcl.2007.10.004 Unchecked 1

Data from ChEMBL 36 via Core Engine