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Compound Detail

CHEMBL155392

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CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155392
Phase Preclinical
Structure Type MOL
InChI Key PLQWDBQURPIPGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
0.50
ALogP
7
HBA
3
HBD
100.0
PSA (Ų)
0.45
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 C15H22N6O
MW 302.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 630.0 nM 6.2 Inhibition of guinea pig acetylcholinesterase 8496937

Literature References

PubMed DOI Target Context # Activities
8496937 10.1021/jm00057a007 Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine