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Compound Detail

CHEMBL494518

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

Basic Information

ChEMBL ID CHEMBL494518
Phase Preclinical
Structure Type MOL
InChI Key KSNZOFCCDYSKSB-LXGUWJNJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.2
MW (Da)
-0.52
ALogP
7
HBA
1
HBD
109.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N2O7
MW 262.22
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 3900.0 nM 5.41 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

Data from ChEMBL 36 via Core Engine