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Compound Detail

CHEMBL523500

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

Basic Information

ChEMBL ID CHEMBL523500
Phase Preclinical
Structure Type MOL
InChI Key XVQSZSYQBPAKTI-YVECIDJPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
0.73
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.83
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 C15H17NO6
MW 307.30
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.17 6.17 669.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 669.0 nM 6.17 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