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Compound Detail

CHEMBL204107

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CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204107
Phase Preclinical
Structure Type MOL
InChI Key ABGCTQYLJZGMBM-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

342.1
MW (Da)
2.84
ALogP
3
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 C11H14Cl2NO5P
MW 342.11
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.19

Activity Summary

IC50 4 meas. best 7.05
Ki 4 meas. best 7.44
Kd 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.44 7.18 36.0 3
Plasmodium falciparum
CHEMBL364
 IC50 7.05 6.825 90.0 2
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 6.92 6.92 119.0 1
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 Kd 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 1
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 36.31 nM 7.44 Inhibition of Escherichia coli recombinant DXR using DXP as substrate and MgCl2 ... 21561155
Unchecked Ki = 36.0 nM 7.44 Inhibition of Escherichia coli recombinant DXR using DXP as substrate and MgCl2 ... 21561155
Plasmodium falciparum IC50 = 90.0 nM 7.05 Antimalarial activity against Plasmodium falciparum Dd2 16439126
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 119.0 nM 6.92 Inhibition of recombinant Escherichia coli DXR 16439126
Unchecked Ki = 220.0 nM 6.66 Inhibition of recombinant Toxoplasma gondii DXR catalytic domain (68 to 513) exp... 23428849
Plasmodium falciparum IC50 = 250.0 nM 6.6 Antimalarial activity against Plasmodium falciparum 3D7 16439126
1-deoxy-D-xylulose 5-phosphate reductoisomerase Kd = 360.0 nM 6.44 Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation cons... 23819803
Unchecked IC50 = 700.0 nM 6.16 Inhibition of Mycobacterium tuberculosis DXR-catalyzed NADPH-dependent rearrange... 21678907
1-deoxy-D-xylulose 5-phosphate reductoisomerase Ki = 1500.0 nM 5.82 Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichi... 21561155

Literature References

PubMed DOI Target Context # Activities
16439126 10.1016/j.bmcl.2005.12.082 Plasmodium falciparum 2
21561155 10.1021/jm200363d Unchecked 2
16439126 10.1016/j.bmcl.2005.12.082 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
21561155 10.1021/jm200363d 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
21678907 10.1021/jm2000085 Unchecked 1
23428849 10.1016/j.bmcl.2013.01.097 Unchecked 1
23819803 10.1021/jm4006498 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1

Data from ChEMBL 36 via Core Engine