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Compound Detail

CHEMBL2431006

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CN(O)C(=O)CSC(c1ccccc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431006
Phase Preclinical
Structure Type MOL
InChI Key IWQBQVIYTMIQRL-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
1.44
ALogP
4
HBA
3
HBD
98.1
PSA (Ų)
0.43
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 C10H14NO5PS
MW 291.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.38

Activity Summary

IC50 7 meas. best 8.09
Ki 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.36 8.36 4.4 1
Unchecked
CHEMBL612545
 IC50 8.09 7.855 8.2 2
Plasmodium falciparum
CHEMBL364
 IC50 7.52 6.985 30.0 4
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.4 nM 8.36 Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... 24032981
Unchecked IC50 = 8.2 nM 8.09 Inhibition of Escherichia coli IspC by photometric assay 24032981
Unchecked IC50 = 24.0 nM 7.62 Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... 24032981
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 75.0 nM 7.12 Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 190.0 nM 6.72 Antimalarial activity against asexual blood stages of Plasmodium falciparum 3D7 ... 31382119
Plasmodium falciparum IC50 = 260.0 nM 6.58 Antimalarial activity against asexual blood stages of Plasmodium falciparum Dd2 ... 31382119
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 280.0 nM 6.55 Inhibition of Mycobacterium tuberculosis IspC by photometric assay 24032981

Literature References

PubMed DOI Target Context # Activities
24032981 10.1021/jm4012559 Unchecked 3
24032981 10.1021/jm4012559 Plasmodium falciparum 2
31382119 10.1016/j.ejmech.2019.07.058 Plasmodium falciparum 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 HeLa 1
31382119 10.1016/j.ejmech.2019.07.058 Unchecked 1
31382119 10.1016/j.ejmech.2019.07.058 No relevant target 1
31382119 10.1016/j.ejmech.2019.07.058 ADMET 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