Detailed information for compound 1100876

Basic information

Technical information
  • TDR Targets ID: 1100876
  • Name: 3-(benzoyl-hydroxyamino)propylphosphonic acid
  • MW: 259.196 | Formula: C10H14NO5P
  • H donors: 3 H acceptors: 5 LogP: -0.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ON(C(=O)c1ccccc1)CCCP(=O)(O)O
  • InChi: 1S/C10H14NO5P/c12-10(9-5-2-1-3-6-9)11(13)7-4-8-17(14,15)16/h1-3,5-6,13H,4,7-8H2,(H2,14,15,16)
  • InChiKey: IIWMVQGECOWGCK-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(benzoyl-hydroxy-amino)propylphosphonic acid
  • 3-[hydroxy-(oxo-phenylmethyl)amino]propylphosphonic acid
  • 3-(hydroxy-phenylcarbonyl-amino)propylphosphonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 1-deoxy-D-xylulose 5-phosphate reductoisomerase Starlite/ChEMBL References
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium yoelii 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Neospora caninum 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium berghei 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras Get druggable targets OG5_130462 All targets in OG5_130462
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS Get druggable targets OG5_130462 All targets in OG5_130462
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Theileria parva 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Babesia bovis 1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium knowlesi 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0068 0.0524 0.312
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0028 0.0739
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0334 0.2483
Onchocerca volvulus 0.0172 0.1552 1
Brugia malayi Pre-SET motif family protein 0.0022 0.0058 0.0431
Onchocerca volvulus 0.0026 0.0102 0.0297
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 1
Echinococcus multilocularis calcium transporting atpase 0.0022 0.0066 0.087
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0021 0.005 0.0503
Loa Loa (eye worm) hypothetical protein 0.0026 0.0102 0.0762
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0063 0.0468 1
Onchocerca volvulus 0.0026 0.0102 0.0297
Leishmania major P-type ATPase, putative 0.0022 0.0066 0.4509
Mycobacterium ulcerans esterase/lipase LipP 0.0026 0.0102 0.0075
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0059 0.0435 0.3231
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 0.0664
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0019 0.0032 0.0007
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0028 0.0049
Brugia malayi Na,K-ATPase alpha subunit 0.0068 0.0524 0.3898
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0028 0.0739
Trichomonas vaginalis set domain proteins, putative 0.0172 0.1552 1
Brugia malayi beta-lactamase 0.0026 0.0102 0.0762
Leishmania major calcium-transporting ATPase, putative 0.0022 0.0066 0.4509
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0026 0.0102 0.0762
Mycobacterium tuberculosis Conserved protein 0.0026 0.0102 0.0123
Plasmodium vivax SET domain protein, putative 0.0022 0.0058 0.003
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0028 0.0049
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0028 0.0122 0.2137
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.102 1 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0625 0.6068 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.102 1 1
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0028 0.0122 0.0664
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.102 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0178 0.3033
Loa Loa (eye worm) hypothetical protein 0.0026 0.0102 0.0762
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0059 0.0435 0.3231
Brugia malayi E1-E2 ATPase family protein 0.0018 0.002 0.0152
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0334 0.2483
Loa Loa (eye worm) hypothetical protein 0.0026 0.0102 0.0762
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0028 0.0122 0.0094
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0028 0.2288
Mycobacterium tuberculosis Probable lipase LipE 0.0026 0.0102 0.0123
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0028 0.0122 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0102 0.0762
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0028 0.0122 0.2137
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.102 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0178 0.1327
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0028 0.0122 1
Mycobacterium ulcerans beta-lactamase 0.0026 0.0102 0.0075
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.0122 0.0664
Mycobacterium tuberculosis Conserved protein 0.0026 0.0102 0.0123
Loa Loa (eye worm) hypothetical protein 0.0049 0.0333 0.2475
Mycobacterium tuberculosis Conserved protein 0.0026 0.0102 0.0123
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0026 0.0102 0.0123
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0178 0.1327
Trichomonas vaginalis penicillin-binding protein, putative 0.0026 0.0102 0.0535
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0.0102 0.8066
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0022 0.0058 0.0683
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0022 0.0066 0.0493
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0028 0.0208
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0028 0.0122 0.0094
Trichomonas vaginalis D-aminoacylase, putative 0.0026 0.0102 0.0535
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 0.0664
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0028 0.0122 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0028 0.0122 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0028 0.0122 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0022 0.0066 0.4509
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0022 0.0066 0.0772
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0022 0.0066 0.0046
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.102 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0022 0.0058 0.0683
Trypanosoma brucei calcium-translocating P-type ATPase 0.0022 0.0066 0.4509
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0028 0.0122 0.2137
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0063 0.0468 0.8875
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0063 0.0468 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0022 0.0058 0.0683
Schistosoma mansoni ATPase 0.0028 0.0122 0.1897
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0028 0.0122 0.2137
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0022 0.0058 0.0038
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.102 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 0.0664
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0028 0.0739
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0028 0.0122 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0022 0.0066 0.0772
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0068 0.0524 0.3898
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0063 0.0468 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0028 0.0122 0.2137
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0028 0.0122 1
Trichomonas vaginalis esterase, putative 0.0026 0.0102 0.0535
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0028 0.0739
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0022 0.0066 0.0772
Onchocerca volvulus 0.0026 0.0102 0.0297
Leishmania major hypothetical protein, conserved 0.0026 0.0102 0.8066
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0022 0.0066 0.0772
Plasmodium vivax P-type ATPase4, putative 0.0028 0.0122 0.0094
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0028 0.0122 0.0102
Schistosoma mansoni ATPase 0.0028 0.0122 0.1897
Leishmania major calcium-translocating P-type ATPase 0.0028 0.0122 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0058 0.0606
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0.0102 0.8066
Loa Loa (eye worm) hypothetical protein 0.004 0.0245 0.1819
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0058 0.0606
Mycobacterium tuberculosis Probable esterase LipL 0.0026 0.0102 0.0123
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0028 0.0122 0.2137
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0022 0.0066 0.087
Loa Loa (eye worm) hypothetical protein 0.0026 0.0102 0.0762
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.102 1 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0068 0.0524 0.0498
Trichomonas vaginalis D-aminoacylase, putative 0.0026 0.0102 0.0535
Loa Loa (eye worm) E1-E2 ATPase 0.0018 0.002 0.0152
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0334 0.2483
Toxoplasma gondii ABC1 family protein 0.0026 0.0102 0.0082
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0026 0.0102 0.0123
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 0.0664
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0068 0.0524 1
Echinococcus granulosus calcium transporting atpase 0.0022 0.0066 0.087
Toxoplasma gondii P-type ATPase4, putative 0.0028 0.0122 0.0102
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0022 0.0066 0.087
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.0122 0.0664
Mycobacterium tuberculosis Probable hydrolase 0.0026 0.0102 0.0123
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0058 0.0606
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0102 0.8066
Loa Loa (eye worm) hypothetical protein 0.0022 0.0058 0.0431
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0022 0.0066 0.087
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0028 0.0122 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.0122 0.0664
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0028 0.0208
Loa Loa (eye worm) hypothetical protein 0.0026 0.0102 0.0762
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0122 0.0664
Plasmodium falciparum calcium-transporting ATPase 0.0022 0.0066 0.0038
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0028 0.0122 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0026 0.0102 0.1501
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0022 0.0066 0.0772
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0028 0.0122 0.0102
Loa Loa (eye worm) beta-lactamase 0.0026 0.0102 0.0762
Brugia malayi Pre-SET motif family protein 0.0151 0.1345 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0026 0.0102 0.0762
Mycobacterium tuberculosis Probable lipase LipD 0.0026 0.0102 0.0123
Mycobacterium ulcerans hypothetical protein 0.0026 0.0102 0.0075
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0022 0.0066 0.087
Loa Loa (eye worm) hypothetical protein 0.0068 0.0524 0.3898
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0026 0.0102 0.0075
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0059 0.0435 0.0336
Echinococcus granulosus beta LACTamase domain containing family member 0.0026 0.0102 0.1691
Loa Loa (eye worm) hypothetical protein 0.0049 0.0334 0.2483
Mycobacterium ulcerans lipase LipD 0.0026 0.0102 0.0075
Loa Loa (eye worm) hypothetical protein 0.0028 0.0122 0.0908
Toxoplasma gondii exonuclease III APE 0.0019 0.0028 0.0008
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0151 0.1345 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0022 0.0066 0.4509
Echinococcus multilocularis beta LACTamase domain containing family member 0.0026 0.0102 0.1691
Brugia malayi beta-lactamase family protein 0.0026 0.0102 0.0762
Loa Loa (eye worm) hypothetical protein 0.0051 0.0346 0.2575
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0022 0.0066 0.0299
Trichomonas vaginalis D-aminoacylase, putative 0.0026 0.0102 0.0535
Mycobacterium ulcerans cation-transporter ATPase I CtpI 0.0019 0.0032 0.0004
Trichomonas vaginalis penicillin-binding protein, putative 0.0026 0.0102 0.0535
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0028 0.0122 0.2137
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0022 0.0066 0.4509
Plasmodium vivax hypothetical protein, conserved 0.0026 0.0102 0.0075
Plasmodium vivax calcium-transporting ATPase, putative 0.0028 0.0122 0.0094
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0022 0.0066 0.087
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0022 0.0058 0.0606
Brugia malayi beta-lactamase family protein 0.0026 0.0102 0.0762
Brugia malayi Membrane calcium atpase protein 3 0.0022 0.0066 0.0493
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0167 0.1503 0.2442
Leishmania major calcium motive p-type ATPase, putative 0.0022 0.0066 0.4509
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0026 0.0102 0.1501
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0026 0.0102 0.0123

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -7 Inhibitory concentration against DOXP reductoisomerase ChEMBL. 15887963
IC50 (binding) = 2 uM Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH ChEMBL. 23819803

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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