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Compound Detail

CHEMBL4105085

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CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)c(C)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105085
Phase Preclinical
Structure Type MOL
InChI Key ASPFGIJSPMICGX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
5.48
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO2
MW 399.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.18 6.18 653.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 653.0 nM 6.18 Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst... 28613859

Literature References

PubMed DOI Target Context # Activities
28613859 10.1021/acs.jmedchem.7b00702 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine