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Compound Detail

CHEMBL1782707

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CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782707
Phase Preclinical
Structure Type MOL
InChI Key ZVFOYXYQFFWDEX-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
2.73
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.67
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 C21H35N3O3
MW 377.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 8.05 6.025 9.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 9.0 nM 8.05 Inhibition of human erythrocytes BChE 21459491
Acetylcholinesterase IC50 = 9.0 nM 8.05 Inhibition of human plasma BChE 21459491
Acetylcholinesterase IC50 = 100000.0 nM 4.0 Inhibition of human erythrocytes AChE 21459491
Acetylcholinesterase IC50 = 100000.0 nM 4.0 Inhibition of human plasma AChE 21459491

Literature References

PubMed DOI Target Context # Activities
21459491 10.1016/j.ejmech.2011.02.071 Acetylcholinesterase 4

Data from ChEMBL 36 via Core Engine