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Compound Detail

CHEMBL138442

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Nc1cccc2c1C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138442
Phase Preclinical
Structure Type MOL
InChI Key VQMSAQJYFHAVFV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.17
ALogP
4
HBA
1
HBD
66.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.96 7.96 11.0 1
Acetylcholinesterase
CHEMBL3198
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 11.0 nM 7.96 In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... 1469686
Acetylcholinesterase IC50 = 11.0 nM 7.96 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
1469686 10.1021/jm00102a005 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine