Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL308503

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308503
Phase Preclinical
Structure Type MOL
InChI Key AFSDRTXSPIZEMA-QAPCUYQASA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.94
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N3O2
MW 317.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.78

Activity Summary

IC50 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.7 5.33 2000.0 2
Acetylcholinesterase
CHEMBL220
 IC50 4.64 4.57 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 2000.0 nM 5.7 Inhibitory activity against Butyrylcholinesterase in plasma 2202827
Cholinesterase IC50 = 11000.0 nM 4.96 Inhibitory activity against Butyrylcholinesterase in cortex 2202827
Acetylcholinesterase IC50 = 23000.0 nM 4.64 Inhibitory activity against Acetylcholinesterase in erythrocyte 2202827
Acetylcholinesterase IC50 = 32000.0 nM 4.5 Inhibitory activity against Acetylcholinesterase in cortex 2202827

Literature References

PubMed DOI Target Context # Activities
2202827 10.1021/jm00171a001 Acetylcholinesterase 3
2202827 10.1021/jm00171a001 Cholinesterase 2

Data from ChEMBL 36 via Core Engine