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

CHEMBL205053

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)CCC(c1ccc(C)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205053
Phase Preclinical
Structure Type MOL
InChI Key FNAXXVYOCPGAEJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.2
MW (Da)
1.84
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.44
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 C12H18NO5P
MW 287.25
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.17

Activity Summary

IC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.66 6.34 220.0 2
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 6.4 6.4 396.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 220.0 nM 6.66 Antimalarial activity against Plasmodium falciparum Dd2 16439126
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 396.0 nM 6.4 Inhibition of recombinant Escherichia coli DXR 16439126
Plasmodium falciparum IC50 = 950.0 nM 6.02 Antimalarial activity against Plasmodium falciparum 3D7 16439126

Literature References

PubMed DOI Target Context # Activities
16439126 10.1016/j.bmcl.2005.12.082 Plasmodium falciparum 2
16439126 10.1016/j.bmcl.2005.12.082 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1

Data from ChEMBL 36 via Core Engine