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Compound Detail

CHEMBL494519

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CCCNC(=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 CHEMBL494519
Phase Preclinical
Structure Type MOL
InChI Key HZZGTUOWJWTZKT-JQCXWYLXSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
-0.13
ALogP
7
HBA
1
HBD
109.2
PSA (Ų)
0.55
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 C10H16N2O7
MW 276.25
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.19 6.19 639.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 639.0 nM 6.19 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 2
18817366 10.1021/jm800564y Unchecked 1

Data from ChEMBL 36 via Core Engine