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Compound Detail

CHEMBL2164262

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

Basic Information

ChEMBL ID CHEMBL2164262
Phase Preclinical
Structure Type MOL
InChI Key XKRWMTQGABKZDX-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

311.2
MW (Da)
1.01
ALogP
4
HBA
3
HBD
107.3
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 C10H12F2NO6P
MW 311.18
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

IC50 12 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.595 12.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.89 6.5371 130.0 7
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Inhibition of recombinant Plasmodium falciparum recombinant IspC using [3,4,5-13... 22731758
Unchecked IC50 = 12.0 nM 7.92 Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... 24032981
Unchecked IC50 = 12.0 nM 7.92 Inhibition of recombinant Plasmodium falciparum IspC using [3,4,5-13C3]1-Deoxy-D... 25633870
Plasmodium falciparum IC50 = 130.0 nM 6.89 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 22731758
Plasmodium falciparum IC50 = 130.0 nM 6.89 Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 130.0 nM 6.89 Antiplasmodial activity against blood stage forms of multidrug-resistant Plasmod... 25633870
Unchecked IC50 = 240.0 nM 6.62 Inhibition of Escherichia coli IspC by photometric assay 24032981
Plasmodium falciparum IC50 = 520.0 nM 6.28 Antiplasmodial activity against blood stage forms of chloroquine-sensitive Plasm... 25633870
Plasmodium falciparum IC50 = 540.0 nM 6.27 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 22731758
Plasmodium falciparum IC50 = 540.0 nM 6.27 Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 540.0 nM 6.27 Antiplasmodial activity against blood stage forms of chloroquine-sensitive Plasm... 25633870
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 4600.0 nM 5.34 Inhibition of Mycobacterium tuberculosis IspC by photometric assay 24032981

Literature References

PubMed DOI Target Context # Activities
25633870 10.1021/jm5019719 Plasmodium falciparum 3
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
22731758 10.1021/jm300652f Unchecked 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