Detailed information for compound 336867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 208.129 | Formula: C6H11NO5P---
  • H donors: 0 H acceptors: 5 LogP: -2.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N(CCC(P(=O)([O-])[O-])C)[O-]
  • InChi: 1S/C6H13NO5P/c1-5(13(10,11)12)3-4-7(9)6(2)8/h5H,3-4H2,1-2H3,(H2,10,11,12)/q-1/p-2
  • InChiKey: WMDVMXFHNXHSPU-UHFFFAOYSA-L  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0071 0.033 0.2953
Loa Loa (eye worm) hypothetical protein 0.0043 0.0155 0.139
Echinococcus granulosus Niemann Pick C1 protein 0.0198 0.1118 0.6795
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0042 0.0365
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0042 0.0131
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0057 0.0241 1
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0025 0.0044 0.1769
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0042 0.0365
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0057 0.0241 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0085 0.0417 0.373
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0057 0.0241 0.0771
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.052 0.312 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0041 0.0144 0.1284
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0057 0.0241 0.024
Schistosoma mansoni zinc finger protein 0.002 0.0012 0.0096
Leishmania major P-type ATPase, putative 0.0045 0.0171 0.7082
Loa Loa (eye worm) hypothetical protein 0.0018 0.0001 0.0009
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0057 0.0241 0.0771
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0045 0.0171 0.252
Trichomonas vaginalis cation-transporting ATPase, putative 0.0057 0.0241 0.5782
Brugia malayi CHE-14 protein 0.0085 0.0417 0.3724
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0138 0.0747 0.6569
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0114 0.0685
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.5782
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.052 0.312 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0396 0.354
Mycobacterium ulcerans cation-transporter ATPase I CtpI 0.0038 0.0129 0.041
Loa Loa (eye worm) hypothetical protein 0.0099 0.0506 0.4532
Brugia malayi Niemann-Pick C1 protein precursor 0.0198 0.1118 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.0284 0.249
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.2154
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0057 0.0241 0.3558
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0057 0.0241 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0057 0.0241 0.1463
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0042 0.1697
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0057 0.0241 0.2154
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0042 0.0131
Echinococcus granulosus zinc finger protein 0.002 0.0012 0.0066
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0003 0.0008
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0042 0.0131
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0045 0.0171 0.1525
Brugia malayi Bromodomain containing protein 0.0038 0.0128 0.114
Trypanosoma cruzi P-type H+-ATPase, putative 0.0036 0.0114 0.4686
Trypanosoma brucei calcium-translocating P-type ATPase 0.0045 0.0171 0.7082
Toxoplasma gondii P-type ATPase PMA1 0.0036 0.0114 0.0361
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0045 0.0171 0.15
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0032 0.0088 0.078
Echinococcus multilocularis Niemann Pick C1 protein 0.0198 0.1118 0.1117
Schistosoma mansoni hypothetical protein 0.0082 0.0398 0.3495
Brugia malayi Membrane calcium atpase protein 3 0.0045 0.0171 0.1525
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.003 0.0178
Echinococcus multilocularis expressed conserved protein 0.0186 0.1043 0.1042
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0045 0.0171 0.7082
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0042 0.0131
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0045 0.0171 0.15
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0018 0.0165
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0057 0.0241 0.024
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0261 0.026
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0031
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.312 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0535 0.4791
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0198 0.1118 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0525
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.5782
Echinococcus multilocularis protein dispatched 1 0.0097 0.0491 0.049
Schistosoma mansoni hypothetical protein 0.0082 0.0398 0.3495
Loa Loa (eye worm) hypothetical protein 0.0024 0.0042 0.0374
Leishmania major calcium-transporting ATPase, putative 0.0045 0.0171 0.7082
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0031
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.312 0.5
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.2154
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0057 0.0241 0.024
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0003 0.0037
Mycobacterium ulcerans hypothetical protein 0.0024 0.0042 0.0131
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0042 0.0131
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0045 0.0171 0.7082
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.012 0.0634 0.203
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0125 0.0667 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0042 0.0365
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0042 0.0613
Trypanosoma cruzi P-type H+-ATPase, putative 0.0025 0.0044 0.1769
Schistosoma mansoni ATPase 0.0057 0.0241 0.2118
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0042 0.0131
Trypanosoma brucei P-type H+-ATPase, putative 0.0036 0.0114 0.4686
Plasmodium falciparum calcium-transporting ATPase 0.0045 0.0171 0.0546
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0045 0.0171 0.7082
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0031
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0025
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0057 0.0241 0.1463
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0045 0.0171 0.4095
Loa Loa (eye worm) hypothetical protein 0.0057 0.0241 0.2161
Echinococcus multilocularis protein patched 0.0085 0.0417 0.0416
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.5782
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0027 0.0059 0.0516
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0201 0.1137 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.012 0.0634 0.5671
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0057 0.0241 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0045 0.0171 0.15
Plasmodium vivax calcium-transporting ATPase, putative 0.0057 0.0241 0.0771
Toxoplasma gondii E1-E2 ATPase subfamily protein 0.0025 0.0044 0.0136
Trypanosoma cruzi P-type H+-ATPase, putative 0.0036 0.0114 0.4686
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0042 0.0613
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0003 0.0008
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0025 0.0044 0.0381
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.0032 0.0088 0.078
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0045 0.0171 0.15
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0057 0.0241 1
Loa Loa (eye worm) sodium potassium adenosine triphosphatase 0.0025 0.0044 0.039
Loa Loa (eye worm) hypothetical protein 0.0138 0.0747 0.6683
Brugia malayi E1-E2 ATPase family protein 0.0036 0.0114 0.1009
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0045 0.0171 0.017
Echinococcus granulosus calcium transporting atpase 0.0045 0.0171 0.1036
Loa Loa (eye worm) hypothetical protein 0.0102 0.0523 0.4683
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.312 1
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.052 0.312 1
Schistosoma mansoni hypothetical protein 0.0082 0.0398 0.3495
Trichomonas vaginalis cation-transporting ATPase, putative 0.0036 0.0114 0.271
Leishmania major P-type H -ATPase, putative 0.0036 0.0114 0.4686
Brugia malayi calcium ATPase 0.0021 0.0018 0.0151
Echinococcus granulosus Niemann Pick C1 protein 0.0282 0.1644 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0003 0.0008
Loa Loa (eye worm) hypothetical protein 0.0038 0.0129 0.1152
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0057 0.0241 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0114 0.0113
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.312 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0042 0.0131
Schistosoma mansoni hypothetical protein 0.0082 0.0398 0.3495
Loa Loa (eye worm) E1-E2 ATPase 0.0036 0.0114 0.1017
Loa Loa (eye worm) hypothetical protein 0.0085 0.0417 0.373
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0127 0.0677 1
Plasmodium vivax P-type ATPase4, putative 0.0057 0.0241 0.0771
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.003 0.0029
Echinococcus granulosus sterol regulatory element binding protein 0.0085 0.0417 0.2531
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.052 0.312 1
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0025 0.0044 0.1769
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0045 0.0171 0.1036
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0127 0.0677 0.0676
Loa Loa (eye worm) hypothetical protein 0.0018 0.0001 0.0009
Loa Loa (eye worm) calcium ATPase 0.0032 0.0088 0.0788
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0042 0.0365
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0138 0.0747 0.6683
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0045 0.0171 0.1036
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0031
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0045 0.0171 0.017
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0057 0.0241 1
Brugia malayi Na,K-ATPase alpha subunit 0.0138 0.0747 0.668
Echinococcus multilocularis calcium transporting atpase 0.0045 0.0171 0.017
Leishmania major P-type H -ATPase, putative 0.0036 0.0114 0.4686
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0057 0.0241 1
Echinococcus multilocularis zinc finger protein 0.002 0.0012 0.0011
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0032 0.0088 0.078
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0138 0.0747 0.2392
Leishmania major calcium-translocating P-type ATPase 0.0057 0.0241 1
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0025 0.0044 0.0381
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0042 0.0365
Brugia malayi calcium ATPase 0.0025 0.0044 0.0381
Schistosoma mansoni ATPase 0.0057 0.0241 0.2118
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0057 0.0241 0.1463
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0057 0.0241 0.5782
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0127 0.0677 0.5951
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0027 0.0059 0.2396
Echinococcus granulosus Protein patched homolog 1 0.0085 0.0417 0.2531
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.5782
Echinococcus granulosus Na:K ATPase alpha subunit 0.0127 0.0677 0.4112
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.5782
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0042 0.0131
Loa Loa (eye worm) hypothetical protein 0.0198 0.1118 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0042 0.1697
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0045 0.0171 0.15
Loa Loa (eye worm) hypothetical protein 0.0024 0.0042 0.0374
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0057 0.0241 0.2154
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0042 0.0365
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0042 0.0131
Toxoplasma gondii P-type ATPase4, putative 0.0057 0.0241 0.0771
Trypanosoma brucei P-type H+-ATPase, putative 0.0036 0.0114 0.4686
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0417 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0045 0.0171 0.0546
Onchocerca volvulus 0.0138 0.0747 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0044 0.039
Schistosoma mansoni hypothetical protein 0.0021 0.0018 0.0154
Trypanosoma brucei calcium-transporting ATPase, putative 0.0027 0.0059 0.2396
Schistosoma mansoni patched 1 0.0085 0.0417 0.3662
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0021 0.0018 0.0702
Trichomonas vaginalis cation-transporting ATPase, putative 0.0057 0.0241 0.5782
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0038 0.0129 0.1919
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0003 0.0008
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.003 0.0258
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0042 0.1697
Trichomonas vaginalis cation-transporting ATPase, putative 0.0057 0.0241 0.5782
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0261 0.1585
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0057 0.0241 0.0771
Echinococcus granulosus expressed conserved protein 0.0186 0.1043 0.6342
Echinococcus multilocularis Niemann Pick C1 protein 0.0282 0.1644 0.1643
Brugia malayi Bromodomain containing protein 0.0075 0.0357 0.3185
Brugia malayi PHD-finger family protein 0.0025 0.0045 0.0395
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0057 0.0241 0.0771
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.012 0.0634 0.5675
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0027 0.0059 0.0525
Loa Loa (eye worm) hypothetical protein 0.0024 0.0042 0.0374
Leishmania major calcium motive p-type ATPase, putative 0.0045 0.0171 0.7082
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0025
Echinococcus multilocularis sterol regulatory element binding protein 0.0085 0.0417 0.0416

Activities

Activity type Activity value Assay description Source Reference
Log IC50 (binding) = 7.27 Inhibitory concentration against DOXP reductoisomerase ChEMBL. 15887963

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.