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Compound Detail

CHEMBL219533

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CCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219533
Phase Preclinical
Structure Type MOL
InChI Key CLCBSGXRBWEMTE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.0
MW (Da)
7.39
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClNO2
MW 399.96
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.42

Activity Summary

EC50 1 meas. best 5.09
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 EC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of beta amyloid protein 42 in human H4 cells overexpressing APP695 17181139
Unchecked EC50 = 8100.0 nM 5.09 Inhibition of beta amyloid protein 38 in human H4 cells overexpressing APP695 17181139

Literature References

PubMed DOI Target Context # Activities
17181139 10.1021/jm0610200 Unchecked 3

Data from ChEMBL 36 via Core Engine