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Compound Detail

CHEMBL141853

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CCC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141853
Phase Preclinical
Structure Type MOL
InChI Key JGFPTPPWULVKEL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
4.73
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O
MW 350.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.08 6.08 830.0 1
Acetylcholinesterase
CHEMBL3198
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 830.0 nM 6.08 In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... 1469686
Acetylcholinesterase IC50 = 830.0 nM 6.08 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