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Compound Detail

CHEMBL218756

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CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218756
Phase Preclinical
Structure Type MOL
InChI Key AMSKXPFBGSQUHE-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

414.0
MW (Da)
7.78
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32ClNO2
MW 413.99
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 5.54
EC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 5.54 5.42 2900.0 5
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 2
Gamma-secretase
CHEMBL2094135
 EC50 5.24 5.24 5800.0 1
Unchecked
CHEMBL612545
 EC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of beta amyloid protein 42 in human H4 cells overexpressing APP695 17181139
Gamma-secretase IC50 = 2900.0 nM 5.54 Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... 17035010
Gamma-secretase IC50 = 2900.0 nM 5.54 Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... 17723298
Gamma-secretase IC50 = 2900.0 nM 5.54 Modulation of gamma-secretase activity in human H4 cells expressing APP695 asses... 21763147
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of gamma secretase assessed as reduction in Abeta42 production 21141968
Unchecked EC50 = 5800.0 nM 5.24 Inhibition of beta amyloid protein 38 in human H4 cells overexpressing APP695 17181139
Gamma-secretase EC50 = 5800.0 nM 5.24 Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... 17723298
Gamma-secretase IC50 = 5800.0 nM 5.24 Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... 17035010
Gamma-secretase IC50 = 5800.0 nM 5.24 Modulation of gamma-secretase activity in human H4 cells expressing APP695 asses... 21763147

Literature References

PubMed DOI Target Context # Activities
17181139 10.1021/jm0610200 Unchecked 3
17035010 10.1016/j.bmcl.2006.09.061 Gamma-secretase 3
17723298 10.1016/j.bmcl.2007.07.044 Gamma-secretase 3
21763147 10.1016/j.bmc.2011.06.062 Gamma-secretase 3
17181139 10.1021/jm0610200 Prostaglandin G/H synthase 1 1
17723298 10.1016/j.bmcl.2007.07.044 H4 1
21763147 10.1016/j.bmc.2011.06.062 ADMET 1
21763147 10.1016/j.bmc.2011.06.062 Mus musculus 1
21141968 10.1021/jm101168r Unchecked 1

Data from ChEMBL 36 via Core Engine