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Compound Detail

CHEMBL1915576

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COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915576
Phase Preclinical
Structure Type MOL
InChI Key BNPXUXWEQBYHQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.72
ALogP
7
HBA
1
HBD
73.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O2S
MW 418.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 5.46 5.46 3431.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 3431.0 nM 5.46 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