Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL204406

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)N(O)C[C@@H]1C[C@H]1P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204406
Phase Preclinical
Structure Type MOL
InChI Key LUPJKMGSDFIKFE-NTSWFWBYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

209.1
MW (Da)
-0.21
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.34
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 C6H12NO5P
MW 209.14
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.61

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 7.3 7.3 50.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.5 6.41 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 50.0 nM 7.3 Inhibition of recombinant Escherichia coli DXR 16610809
Plasmodium falciparum IC50 = 320.0 nM 6.5 Inhibition of Plasmodium falciparum 3D7 16610809
Plasmodium falciparum IC50 = 480.0 nM 6.32 Inhibition of Plasmodium falciparum Dd2 16610809

Literature References

PubMed DOI Target Context # Activities
16610809 10.1021/jm051177c Plasmodium falciparum 2
16610809 10.1021/jm051177c 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1

Data from ChEMBL 36 via Core Engine