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Compound Detail

CHEMBL1243012

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Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243012
Phase Preclinical
Structure Type MOL
InChI Key ZRWYMOGAPUKQLT-ICSRJNTNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.95
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O2
MW 337.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 40.0 nM 7.4 Inhibition of human AChE by Ellmans test 20684567

Literature References

PubMed DOI Target Context # Activities
20684567 10.1021/jm100573q Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine