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Compound Detail

CHEMBL492432

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O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492432
Phase Preclinical
Structure Type MOL
InChI Key FEYSXVBUKKSWGH-QKPAOTATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
1.40
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.81
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 C18H21NO6
MW 347.37
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.48 6.48 334.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 334.0 nM 6.48 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