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Compound Detail

CHEMBL108171

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CCN(CCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108171
Phase Preclinical
Structure Type MOL
InChI Key WRSCNTXTGKDBKY-DTQAZKPQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.42
ALogP
4
HBA
1
HBD
75.5
PSA (Ų)
0.25
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 C23H29N3O3
MW 395.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 3000.0 nM 5.52 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