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Compound Detail

CHEMBL104005

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CN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104005
Phase Preclinical
Structure Type MOL
InChI Key VWMFXKKXPQTVJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.49
ALogP
5
HBA
0
HBD
83.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O4
MW 381.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 5.87 5.87 1360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1360.0 nM 5.87 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