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Compound Detail

CHEMBL399819

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CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399819
Phase Preclinical
Structure Type MOL
InChI Key WJWXNUKTBZWHEM-OAQYLSRUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.64
ALogP
4
HBA
2
HBD
90.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O3
MW 432.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 7.09
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 Ki 7.82 7.82 15.0 1
Gamma-secretase
CHEMBL2094135
 IC50 7.09 7.09 82.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase Ki = 15.0 nM 7.82 Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes 17502143
Gamma-secretase IC50 = 82.0 nM 7.09 Inhibition of gamma secretase in APP-transfected CHO cells 17502143

Literature References

PubMed DOI Target Context # Activities
17502143 10.1016/j.bmcl.2007.04.102 Gamma-secretase 2

Data from ChEMBL 36 via Core Engine