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Compound Detail

CHEMBL1770909

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CCC[C@H](NC1CCc2cc(F)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770909
Phase Preclinical
Structure Type MOL
InChI Key BISRUWVRRYLPDL-WCSIJFPASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.11
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38FN5O
MW 455.62
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.71 7.71 19.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 19.3 nM 7.71 Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyl... 21269827
Gamma-secretase IC50 = 19.5 nM 7.71 Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant as... 21269827

Literature References

PubMed DOI Target Context # Activities
21269827 10.1016/j.bmcl.2010.12.118 Gamma-secretase 2
21269827 10.1016/j.bmcl.2010.12.118 MDCK 1

Data from ChEMBL 36 via Core Engine