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Compound Detail

CHEMBL74257

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CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74257
Phase Preclinical
Structure Type MOL
InChI Key GVJXSDRIRBRKBI-FPOVZHCZSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.34
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.36

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 8.0 7.63 10.0 2
Acetylcholinesterase
CHEMBL220
 IC50 6.72 6.34 190.0 3
Acetylcholinesterase
CHEMBL4078
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 10.0 nM 8.0 Inhibitory activity against Butyrylcholinesterase in plasma 2202827
Cholinesterase IC50 = 55.0 nM 7.26 Inhibitory activity against Butyrylcholinesterase in cortex 2202827
Acetylcholinesterase IC50 = 190.0 nM 6.72 Inhibitory activity against Acetylcholinesterase in cortex 2202827
Acetylcholinesterase IC50 = 330.0 nM 6.48 Inhibitory activity against Acetylcholinesterase in erythrocyte 2202827
Acetylcholinesterase IC50 = 1000.0 nM 6.0 Inhibitory activity against Acetylcholinesterase in electric eel 2202827
Acetylcholinesterase IC50 = 1500.0 nM 5.82 Inhibition of human AChE by Ellmans test 20684567

Literature References

PubMed DOI Target Context # Activities
2202827 10.1021/jm00171a001 Acetylcholinesterase 3
2202827 10.1021/jm00171a001 Cholinesterase 2
20684567 10.1021/jm100573q Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine