Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL347539

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347539
Phase Preclinical
Structure Type MOL
InChI Key GVHHPMZWUWYOJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
1.03
ALogP
7
HBA
3
HBD
100.0
PSA (Ų)
0.46
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 C17H24N6O
MW 328.42
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 280.0 nM 6.55 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