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Compound Detail

CHEMBL494684

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CCC(C)NC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494684
Phase Preclinical
Structure Type MOL
InChI Key PEHJQBISUGKFJH-IXCHPVQKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.90
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.82
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 C18H23NO6
MW 349.38
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 72.0 nM 7.14 Inhibition of human plasma BuchE by Ellman's method 18817366

Literature References

PubMed DOI Target Context # Activities
18817366 10.1021/jm800564y Cholinesterase 2
18817366 10.1021/jm800564y Acetylcholinesterase 1
18817366 10.1021/jm800564y Unchecked 1

Data from ChEMBL 36 via Core Engine