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Compound Detail

CHEMBL397394

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CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397394
Phase Preclinical
Structure Type MOL
InChI Key FQJSJLGCMZSZQJ-LROBGIAVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.48
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.71
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 C22H26N4O3S
MW 426.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 1.9 nM 8.72 Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 ... 17502137

Literature References

PubMed DOI Target Context # Activities
17502137 10.1016/j.bmcl.2007.04.082 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine