Detailed information for compound 1274134

Basic information

Technical information
  • TDR Targets ID: 1274134
  • Name: (2-aminophenyl)-phenylarsinic acid
  • MW: 277.151 | Formula: C12H12AsNO2
  • H donors: 2 H acceptors: 2 LogP: 2.39 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccccc1[As](=O)(c1ccccc1)O
  • InChi: 1S/C12H12AsNO2/c14-12-9-5-4-8-11(12)13(15,16)10-6-2-1-3-7-10/h1-9H,14H2,(H,15,16)
  • InChiKey: KMSBONPJFIXZRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-aminophenyl)-phenyl-arsinic acid
  • 6309-24-6
  • ANTINEOPLASTIC-42537
  • NSC42537
  • MLS000737062
  • SMR000394017

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0582 0.6766
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0038 0.0172 1
Plasmodium vivax thioredoxin reductase, putative 0.0108 0.0861 0.7175
Trichomonas vaginalis mercuric reductase, putative 0.0038 0.0172 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.1144 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0109 0.0867 0.0706
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0038 0.0172 1
Plasmodium falciparum kinesin-5 0.0136 0.1131 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0028 0.0075 0.0667
Giardia lamblia Kinesin-5 0.0136 0.1131 1
Brugia malayi Thioredoxin reductase 0.0108 0.0861 0.7606
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0138 0.1144 1
Brugia malayi Cytochrome P450 family protein 0.003 0.0103 0.0907
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0256 0.0085
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0582 0.6766
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.0876 0.7242
Treponema pallidum NADH oxidase 0.0038 0.0172 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0582 0.0417
Plasmodium falciparum glutathione reductase 0.0108 0.0861 0.7175
Mycobacterium tuberculosis Probable reductase 0.011 0.0876 0.7242
Echinococcus granulosus biogenic amine 5HT receptor 0.0767 0.7262 0.7214
Trypanosoma brucei trypanothione reductase 0.0108 0.0861 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0038 0.0172 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0038 0.0172 0.2003
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0038 0.0172 0.5
Plasmodium falciparum thioredoxin reductase 0.0108 0.0861 0.7175
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0767 0.7262 0.7214
Leishmania major trypanothione reductase 0.0108 0.0861 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.0582 0.6766
Loa Loa (eye worm) thioredoxin reductase 0.0108 0.0861 0.7606
Loa Loa (eye worm) kinesin-like protein KLP2 0.0136 0.1131 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0136 0.1131 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0138 0.1144 1
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0256 0.0085
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Schistosoma mansoni biogenic amine (5HT) receptor 0.0767 0.7262 0.8338
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0038 0.0172 0.2003
Schistosoma mansoni hypothetical protein 0.0912 0.8676 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0038 0.0172 0.2003
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0138 0.1144 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0038 0.0172 0.2003
Loa Loa (eye worm) glutathione reductase 0.0108 0.0861 0.7606
Brugia malayi Kinesin motor domain containing protein 0.0136 0.1131 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0028 0.0075 0.0667
Echinococcus multilocularis thioredoxin glutathione reductase 0.0109 0.0867 0.0706
Plasmodium vivax kinesin-5 0.0136 0.1131 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0038 0.0172 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Plasmodium vivax glutathione reductase, putative 0.0108 0.0861 0.7175
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0038 0.0172 0.2003
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.0582 0.5146
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Toxoplasma gondii thioredoxin reductase 0.0108 0.0861 0.7175
Brugia malayi glutathione reductase 0.0108 0.0861 0.7606
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0103 0.0907
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0582 0.6766
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.0876 0.7242
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.0876 0.7242
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0172 0.2003
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0038 0.0172 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0108 0.0861 1
Echinococcus multilocularis kinesin family 1 0.1049 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0108 0.0861 0.708
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0038 0.0172 0.2003
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.0876 0.7242
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0582 0.0417
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0038 0.0172 0.2003
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.0876 0.7242
Entamoeba histolytica kinesin, putative 0.0136 0.1131 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.0582 0.5146
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0038 0.0172 0.1523
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0582 0.0482
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0038 0.0172 0.2003
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Trichomonas vaginalis glutathione reductase, putative 0.0038 0.0172 0.5
Schistosoma mansoni kinesin eg-5 0.0136 0.1131 0.1128
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0038 0.0172 0.2003
Schistosoma mansoni amine GPCR 0.0332 0.3037 0.3369

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.4467 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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