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Compound Detail

CHEMBL149230

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CCC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149230
Phase Preclinical
Structure Type MOL
InChI Key QWMBSXDIPFJRHD-UHFFFAOYSA-N
Parent Compound CHEMBL1180973
Active Moiety CHEMBL1180973
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
1.92
ALogP
4
HBA
1
HBD
50.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H24ClN3O2
MW 289.81
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.15

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 24000.0 nM 4.62 Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human er... 2913310

Literature References

PubMed DOI Target Context # Activities
2913310 10.1021/jm00122a034 Acetylcholinesterase 10
2913310 10.1021/jm00122a034 Mus musculus 4
2913310 10.1021/jm00122a034 No relevant target 2

Data from ChEMBL 36 via Core Engine