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Compound Detail

CHEMBL346733

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CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346733
Phase Preclinical
Structure Type MOL
InChI Key NPDBRPLRDKQUMC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
0.98
ALogP
7
HBA
2
HBD
91.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
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 -1.51

Activity Summary

IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 430.0 nM 6.37 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