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Compound Detail

CHEMBL231984

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

Basic Information

ChEMBL ID CHEMBL231984
Phase Preclinical
Structure Type MOL
InChI Key NUDLRTRFTPFSAY-JOCHJYFZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.03
ALogP
4
HBA
2
HBD
90.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O3
MW 446.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 7.7
Ki 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 Ki 7.96 7.96 11.0 1
Gamma-secretase
CHEMBL2094135
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase Ki = 11.0 nM 7.96 Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes 17502143
Gamma-secretase IC50 = 20.0 nM 7.7 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