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Compound Detail

CHEMBL2431008

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CN(O)C(=O)CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431008
Phase Preclinical
Structure Type MOL
InChI Key FCHGYCPRLYDAIK-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

360.1
MW (Da)
2.75
ALogP
4
HBA
3
HBD
98.1
PSA (Ų)
0.42
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 C10H12Cl2NO5PS
MW 360.15
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.77

Activity Summary

IC50 5 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.35 8.29 4.5 2
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 IC50 8.04 8.04 9.2 1
Plasmodium falciparum
CHEMBL364
 IC50 7.07 7.055 85.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.5 nM 8.35 Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... 24032981
Unchecked IC50 = 5.9 nM 8.23 Inhibition of Escherichia coli IspC by photometric assay 24032981
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 9.2 nM 8.04 Inhibition of Mycobacterium tuberculosis IspC by photometric assay 24032981
Plasmodium falciparum IC50 = 85.0 nM 7.07 Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 91.0 nM 7.04 Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo... 24032981

Literature References

PubMed DOI Target Context # Activities
24032981 10.1021/jm4012559 Plasmodium falciparum 2
24032981 10.1021/jm4012559 Unchecked 2
31382119 10.1016/j.ejmech.2019.07.058 Acinetobacter baumannii 2
31382119 10.1016/j.ejmech.2019.07.058 Escherichia coli 2
31382119 10.1016/j.ejmech.2019.07.058 Klebsiella pneumoniae 2
24032981 10.1021/jm4012559 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
31382119 10.1016/j.ejmech.2019.07.058 Pseudomonas aeruginosa 1
31382119 10.1016/j.ejmech.2019.07.058 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine