Detailed information for compound 64981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.182 | Formula: C17H20FeO7
  • H donors: 4 H acceptors: 5 LogP: -1.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(O)C(C(C1O)OC(=O)C12C3[Fe]4567892(C1C5C34)C1C8C7C6C91)O
  • InChi: 1S/C12H15O7.C5H5.Fe/c13-5-7-8(14)10(9(15)12(17)18-7)19-11(16)6-3-1-2-4-6;1-2-4-5-3-1;/h1-4,7-10,12-15,17H,5H2;1-5H;
  • InChiKey: JPTIRZUGRGCVSA-UHFFFAOYSA-N  

Network

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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
Echinococcus multilocularis muscleblind protein 0.0464 0.3099 0.3059
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0089 0.0185
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0112 0.061 0.0555
Loa Loa (eye worm) ACC-1 protein 0.0034 0.0058 0.0121
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0089 0.0185
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0416 0.2757 1
Toxoplasma gondii exonuclease III APE 0.0039 0.0089 1
Onchocerca volvulus Putative nachr subunit 0.0112 0.061 0.1164
Loa Loa (eye worm) hypothetical protein 0.0112 0.061 0.1271
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0034 0.0058 0.0121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0089 0.0185
Loa Loa (eye worm) ACC-1 protein 0.0034 0.0058 0.0121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0034 0.0058 0.0187
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0075 0.0017
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0075 0.0017
Echinococcus multilocularis microtubule associated protein 2 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0089 0.0052
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0034 0.0058 0.0187
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0705 0.4799 1
Giardia lamblia Hypothetical protein 0.0416 0.2757 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0705 0.4799 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0089 0.0185
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0705 0.4799 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0693 0.4715 0.9825
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0034 0.0058 0.0121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0112 0.061 0.1271
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0075 0.0017
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0301 0.1942 0.4046
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0112 0.061 0.0555
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0112 0.061 0.0555
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0034 0.0058 0.0187
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0112 0.061 0.0555
Brugia malayi hypothetical protein 0.0037 0.0075 0.0241
Brugia malayi Muscleblind-like protein 0.0464 0.3099 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0112 0.061 0.0555
Loa Loa (eye worm) hypothetical protein 0.0464 0.3099 0.6457
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0034 0.0058 0.0187
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0034 0.0058 0.0187
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0693 0.4715 0.9825
Echinococcus multilocularis geminin 0.0349 0.2283 0.2238
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0089 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.0034 0.0058 0.0187
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0034 0.0058 0.0187
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Onchocerca volvulus 0.0705 0.4799 1
Schistosoma mansoni hypothetical protein 0.0349 0.2283 0.2238
Schistosoma mansoni ap endonuclease 0.0039 0.0089 0.0031
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0705 0.4799 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0693 0.4715 0.9825
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0705 0.4799 0.4769
Mycobacterium ulcerans hypothetical protein 0.0416 0.2757 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0034 0.0058 0.0187
Loa Loa (eye worm) LGC-31 protein 0.0034 0.0058 0.0121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0034 0.0058 0.0187
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0034 0.0058 0.0121
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0705 0.4799 0.4769
Loa Loa (eye worm) hypothetical protein 0.0693 0.4715 0.9825
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0089 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0034 0.0058 0.0121
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0034 0.0058 0.0187
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0089 0.0287
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0089 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0034 0.0058 0.0187
Brugia malayi Cation transporter family protein 0.0034 0.0058 0.0187
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0301 0.1942 0.4046
Echinococcus multilocularis muscleblind protein 1 0.0464 0.3099 0.3059
Brugia malayi Cation transporter family protein 0.0034 0.0058 0.0187
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0089 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0705 0.4799 0.4769
Loa Loa (eye worm) hypothetical protein 0.0404 0.2672 0.5568
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0034 0.0058 0.0187
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0089 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0034 0.0058 0.0187
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0301 0.1942 0.4046
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0693 0.4715 0.9825
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0112 0.061 0.1968
Loa Loa (eye worm) hypothetical protein 0.0705 0.4799 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0089 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0089 0.0185
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0089 0.0031
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0089 0.0031
Schistosoma mansoni ap endonuclease 0.0039 0.0089 0.0031
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0301 0.1942 0.4046
Loa Loa (eye worm) hypothetical protein 0.0464 0.3099 0.6457
Schistosoma mansoni hypothetical protein 0.0037 0.0075 0.0017
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0034 0.0058 0.0187
Schistosoma mansoni microtubule-associated protein tau 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0089 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Brugia malayi Cation transporter family protein 0.0034 0.0058 0.0187
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Giardia lamblia Hypothetical protein 0.0416 0.2757 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0416 0.2757 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0034 0.0058 0.0121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0034 0.0058 0.0187
Schistosoma mansoni hypothetical protein 0.0349 0.2283 0.2238
Echinococcus granulosus muscleblind protein 0.0464 0.3099 0.3059
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0034 0.0058 0.0187
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0058 0.0121
Echinococcus granulosus geminin 0.0349 0.2283 0.2238
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0112 0.061 0.0555

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.00003 M In vitro cytotoxic activity against mouse mammary tumor FM3A cells ChEMBL. 10937718
EC50 (functional) > 0.000038 M In vitro antimalarial activity against chloroquine sensitive (FCR-3 strain) Plasmodium falciparum ChEMBL. 10937718
Growth (functional) = 92 % In vitro antimalarial activity against Plasmodium falciparum expressed as growth percent at the concentration of >3.8 * 10 e-5 ChEMBL. 10937718

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.

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