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Compound Detail

CHEMBL141352

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CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141352
Phase Preclinical
Structure Type MOL
InChI Key RDJZUBCTKUBHFU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
3.74
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.81
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 C21H27N3O
MW 337.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.97 6.97 108.0 1
Acetylcholinesterase
CHEMBL3198
 IC50 6.97 6.97 108.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 108.0 nM 6.97 In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... 1469686
Acetylcholinesterase IC50 = 108.0 nM 6.97 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