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Compound Detail

CHEMBL110244

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CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110244
Phase Preclinical
Structure Type MOL
InChI Key VJRNISIIDOMGSQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.32
ALogP
5
HBA
0
HBD
83.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O4
MW 423.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.79 6.79 161.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 161.0 nM 6.79 Inhibition concentration against rat acetylcholinesterase 7932538

Literature References

PubMed DOI Target Context # Activities
7932538 10.1021/jm00045a020 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine