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Compound Detail

CHEMBL1203535

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COC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1203535
Phase Preclinical
Structure Type MOL
InChI Key PQNQNPLSUYDXDV-UHFFFAOYSA-N
Parent Compound CHEMBL151626
Active Moiety CHEMBL151626
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
1.14
ALogP
8
HBA
2
HBD
100.5
PSA (Ų)
0.51
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 C20H29ClN6O2
MW 420.95
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 3300.0 nM 5.48 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