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Compound Detail

CHEMBL56706

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O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56706
Phase Preclinical
Structure Type MOL
InChI Key GXEXXWUWEPRBMD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.86
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.87
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 C21H25FN2O
MW 340.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 7.07 7.07 84.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 84.92 nM 7.07 Inhibition against Acetylcholinesterase (AChE) 8558505
Acetylcholinesterase IC50 = 85.0 nM 7.07 Inhibitory activity against mouse brain Acetylcholinesterase 2362265

Literature References

PubMed DOI Target Context # Activities
8558505 10.1021/jm950704x Acetylcholinesterase 1
2362265 10.1021/jm00169a008 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine