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Compound Detail

CHEMBL2164264

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Cc1ccc(C(OCC(=O)N(C)O)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164264
Phase Preclinical
Structure Type MOL
InChI Key RRNKZJYPJAPRFT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

289.2
MW (Da)
1.04
ALogP
4
HBA
3
HBD
107.3
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 C11H16NO6P
MW 289.22
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.32

Activity Summary

IC50 8 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.6 7.2333 25.0 3
Plasmodium falciparum
CHEMBL364
 IC50 6.75 6.735 180.0 4
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25.0 nM 7.6 Inhibition of recombinant Plasmodium falciparum recombinant IspC using [3,4,5-13... 22731758
Unchecked IC50 = 25.0 nM 7.6 Inhibition of Plasmodium falciparum IspC expressed in recombinant Escherichia co... 24032981
Plasmodium falciparum IC50 = 180.0 nM 6.75 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 22731758
Plasmodium falciparum IC50 = 180.0 nM 6.75 Antimicrobial activity against chloroquine-sensitive blood stage forms of Plasmo... 24032981
Plasmodium falciparum IC50 = 190.0 nM 6.72 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 22731758
Plasmodium falciparum IC50 = 190.0 nM 6.72 Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmo... 24032981
Unchecked IC50 = 320.0 nM 6.5 Inhibition of Escherichia coli IspC by photometric assay 24032981
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 4000.0 nM 5.4 Inhibition of Mycobacterium tuberculosis IspC by photometric assay 24032981

Literature References

PubMed DOI Target Context # Activities
22731758 10.1021/jm300652f Plasmodium falciparum 2
24032981 10.1021/jm4012559 Plasmodium falciparum 2
24032981 10.1021/jm4012559 Unchecked 2
22731758 10.1021/jm300652f Unchecked 1
24032981 10.1021/jm4012559 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1

Data from ChEMBL 36 via Core Engine