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Compound Detail

CHEMBL3951035

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COc1ccc(C(=O)OCC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951035
Phase Preclinical
Structure Type MOL
InChI Key CLDOAGSYVOYMSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
3.08
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O7
MW 504.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 5.83 5.83 1479.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 1479.0 nM 5.83 Inhibition Assay: Inhibition assay using beta-Secretase activity. -

Data from ChEMBL 36 via Core Engine