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Compound Detail

CHEMBL5267312

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C/C(=C\C1=CCN(C(=O)CCc2ccccc2)C(=O)C1)N1C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5267312
Phase Preclinical
Structure Type MOL
InChI Key KIEWLGRGIVAZSL-BMRADRMJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.50
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O4
MW 414.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.68 8.68 2.1 1
Acetylcholinesterase
CHEMBL220
 IC50 7.26 7.26 55.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 2.07 nM 8.68 Inhibition of BACE1 (unknown origin) 33984802
Acetylcholinesterase IC50 = 55.26 nM 7.26 Inhibition of AChE (unknown origin) 33984802

Literature References

PubMed DOI Target Context # Activities
33984802 10.1016/j.ejmech.2021.113492 Acetylcholinesterase 1
33984802 10.1016/j.ejmech.2021.113492 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine