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Compound Detail

CHEMBL161248

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O=[N+]([O-])c1cccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161248
Phase Preclinical
Structure Type MOL
InChI Key GPTAOUMPWHLCJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.59
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O2S
MW 398.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 700.0 nM 6.16 Inhibition against acetylcholinesterase (AChE) 8126709

Literature References

PubMed DOI Target Context # Activities
8126709 10.1021/jm00031a019 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine