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Compound Detail

CHEMBL1915752

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Cc1nsc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915752
Phase Preclinical
Structure Type MOL
InChI Key ZXQCCIHUTQZQLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
6.18
ALogP
6
HBA
1
HBD
50.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4S2
MW 404.56
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 6.19 6.19 651.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 651.0 nM 6.19 Inhibition of gamma secretase in human H4 cells overexpressing human APP assesse... 21924610

Literature References

PubMed DOI Target Context # Activities
21924610 10.1016/j.bmcl.2011.08.060 Cytochrome P450 2D6 1
21924610 10.1016/j.bmcl.2011.08.060 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine