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Compound Detail

CHEMBL1830118

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CN(O)C(=O)CCC(c1ccc(F)c(F)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830118
Phase Preclinical
Structure Type MOL
InChI Key IZWIBRNXHRUNKD-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

309.2
MW (Da)
1.81
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.44
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 C11H14F2NO5P
MW 309.20
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.76

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.862 3.0 5
Plasmodium falciparum
CHEMBL364
 IC50 7.4 7.0417 40.0 6
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Plasmodium falciparum IspC 21866890
Unchecked IC50 = 3.4 nM 8.47 Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... 24032981
Unchecked IC50 = 3.4 nM 8.47 Inhibition of recombinant Plasmodium falciparum IspC using [3,4,5-13C3]1-Deoxy-D... 25633870
Plasmodium falciparum IC50 = 40.0 nM 7.4 Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 40.0 nM 7.4 Antiplasmodial activity against blood stage forms of multidrug-resistant Plasmod... 25633870
Plasmodium falciparum IC50 = 83.0 nM 7.08 Antiplasmodial activity against blood stage forms of chloroquine-sensitive Plasm... 25633870
Unchecked IC50 = 117.0 nM 6.93 Inhibition of Escherichia coli IspC by photometric assay 24032981
Unchecked IC50 = 120.0 nM 6.92 Inhibition of Escherichia coli IspC 21866890
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiplasmodial activity against blood stage forms of chloroquine-sensitive Plasm... 25633870
Plasmodium falciparum IC50 = 122.0 nM 6.91 Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 290.0 nM 6.54 Antimicrobial activity against chloroquine-resistant Plasmodium falciparum K1 in... 21866890
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 770.0 nM 6.11 Inhibition of Mycobacterium tuberculosis IspC by photometric assay 24032981

Literature References

PubMed DOI Target Context # Activities
25633870 10.1021/jm5019719 Plasmodium falciparum 4
25633870 10.1021/jm5019719 Plasmodium berghei 4
21866890 10.1021/jm200694q Unchecked 3
21866890 10.1021/jm200694q Plasmodium berghei 2
22731758 10.1021/jm300652f Plasmodium falciparum 2
24032981 10.1021/jm4012559 Plasmodium falciparum 2
24032981 10.1021/jm4012559 Unchecked 2
25633870 10.1021/jm5019719 Unchecked 2
21866890 10.1021/jm200694q Plasmodium falciparum 1
21866890 10.1021/jm200694q MRC5 1
24032981 10.1021/jm4012559 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
25633870 10.1021/jm5019719 HeLa 1

Data from ChEMBL 36 via Core Engine