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Compound Detail

CHEMBL141873

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COc1ccc(C(=O)N(CCC2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141873
Phase Preclinical
Structure Type MOL
InChI Key ZIFYLJRFVGDNJE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
5.64
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O2
MW 428.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.23 6.23 590.0 1
Acetylcholinesterase
CHEMBL3198
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 590.0 nM 6.23 In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... 1469686
Acetylcholinesterase IC50 = 590.0 nM 6.23 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