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

CHEMBL606610

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
O=C(NCC(=O)N(O)CCCP(=O)(O)O)c1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606610
Phase Preclinical
Structure Type MOL
InChI Key BSNRVHMVFQEWLQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.2
MW (Da)
1.10
ALogP
5
HBA
4
HBD
136.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16F3N2O7P
MW 400.25
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 5.29 5.29 5128.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 5128.61 nM 5.29 Inhibitory concentration against DOXP reductoisomerase 15887963

Literature References

PubMed DOI Target Context # Activities
15887963 10.1021/jm0491501 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1

Data from ChEMBL 36 via Core Engine