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Compound Detail

CHEMBL4167954

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COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167954
Phase Preclinical
Structure Type MOL
InChI Key TUALDOHFKJXKNG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.15
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O3
MW 416.52
Aromatic Rings 2
Heavy Atoms 31

Literature References

PubMed DOI Target Context # Activities
29324339 10.1016/j.ejmech.2017.12.084 Acetylcholinesterase 1
29324339 10.1016/j.ejmech.2017.12.084 Cholinesterase 1
29324339 10.1016/j.ejmech.2017.12.084 No relevant target 1

Data from ChEMBL 36 via Core Engine