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Compound Detail

CHEMBL606517

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CC(C)(C)C(=O)N(O)CCCP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606517
Phase Preclinical
Structure Type MOL
InChI Key NEZISRPYGWZJCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

239.2
MW (Da)
0.82
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H18NO5P
MW 239.21
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 4.96 4.96 10964.8 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 = 10964.78 nM 4.96 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