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Compound Detail

CHEMBL1203537

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CNC(NCCNCc1ccc(CN2CCCCC2)o1)=C(C#N)C#N.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1203537
Phase Preclinical
Structure Type MOL
InChI Key HJMOFZABLUVYSC-UHFFFAOYSA-N
Parent Compound CHEMBL433521
Active Moiety CHEMBL433521
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.42
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 C18H27ClN6O
MW 378.91
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 830.0 nM 6.08 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