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Compound Detail

CHEMBL1770901

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CCC[C@H](NC(CC)CC)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770901
Phase Preclinical
Structure Type MOL
InChI Key JKSOIFFXGYBIHA-SFHVURJKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.6
MW (Da)
3.60
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H39N5O
MW 377.58
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 6.51 5.86 310.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 310.0 nM 6.51 Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant as... 21269827
Gamma-secretase IC50 = 6120.0 nM 5.21 Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyl... 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