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Compound Detail

CHEMBL1915562

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COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915562
Phase Preclinical
Structure Type MOL
InChI Key BLBGLDVPNBJPGY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.0
MW (Da)
6.37
ALogP
6
HBA
1
HBD
52.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN4OS
MW 438.98
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 6.87 6.87 136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 136.0 nM 6.87 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