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Compound Detail

CHEMBL445695

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

Basic Information

ChEMBL ID CHEMBL445695
Phase Preclinical
Structure Type MOL
InChI Key XCUJUZNXFHRMEC-UMSGYPCISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
0.66
ALogP
7
HBA
1
HBD
109.2
PSA (Ų)
0.63
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 C14H16N2O7
MW 324.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.38

Activity Summary

IC50 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 8.44 7.865 3.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 3.6 nM 8.44 Inhibition of human plasma BuchE after 60 mins by carbamylation assay 18817366
Cholinesterase IC50 = 51.0 nM 7.29 Inhibition of human plasma BuchE by Ellman's method 18817366

Literature References

PubMed DOI Target Context # Activities
18817366 10.1021/jm800564y Cholinesterase 3
18817366 10.1021/jm800564y Acetylcholinesterase 1
18817366 10.1021/jm800564y Unchecked 1

Data from ChEMBL 36 via Core Engine