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Compound Detail

CHEMBL607411

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O=C(CCCc1c[nH]c2ccccc12)NCC(=O)N(O)CCCP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607411
Phase Preclinical
Structure Type MOL
InChI Key WPUOWEOYBGYCKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
1.39
ALogP
4
HBA
5
HBD
143.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N3O6P
MW 397.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 4.77 4.77 16982.4 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 = 16982.44 nM 4.77 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