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Compound Detail

CHEMBL245689

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COc1cc(/C=C/C(=O)O)ccc1OCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245689
Phase Preclinical
Structure Type MOL
InChI Key MNCLIHZNGQFFQS-XBXARRHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
2.24
ALogP
8
HBA
3
HBD
152.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO10
MW 475.45
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.26

Activity Summary

Ki 1 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.24 9.24 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.57 nM 9.24 Displacement of [125I]TZDM from human beta amyloid fibril 1-42 17544669

Literature References

PubMed DOI Target Context # Activities
17544669 10.1016/j.bmcl.2007.04.079 Unchecked 1

Data from ChEMBL 36 via Core Engine