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Compound Detail

CHEMBL205339

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COc1ccc(C(CCN(O)C=O)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205339
Phase Preclinical
Structure Type MOL
InChI Key KBQCOUQEQCYLJS-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

289.2
MW (Da)
1.15
ALogP
4
HBA
3
HBD
107.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16NO6P
MW 289.22
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.24

Activity Summary

IC50 3 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 6.81 6.81 156.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.7 6.57 200.0 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 = 156.0 nM 6.81 Inhibition of recombinant Escherichia coli DXR 16439126
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antimalarial activity against Plasmodium falciparum Dd2 16439126
Plasmodium falciparum IC50 = 360.0 nM 6.44 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