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Compound Detail

CHEMBL245286

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COc1cc(/C=C/C(=O)O)ccc1N1CCN(c2ccc(/C=C/C(=O)O)cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245286
Phase Preclinical
Structure Type MOL
InChI Key SYCRBYZSJLVKDE-NXZHAISVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.23
ALogP
6
HBA
2
HBD
99.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O6
MW 438.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

Ki 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.87 8.87 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.36 nM 8.87 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