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Compound Detail

CHEMBL349127

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CN1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349127
Phase Preclinical
Structure Type MOL
InChI Key KDQSNHIQQSQHHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
0.28
ALogP
8
HBA
2
HBD
94.5
PSA (Ų)
0.52
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 C19H27N7O
MW 369.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4500.0 nM 5.35 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