Detailed information for compound 225529

Basic information

Technical information
  • TDR Targets ID: 225529
  • Name: 3-(diaminomethylideneamino)-4-(2-hydroxyethyl )benzoic acid
  • MW: 223.229 | Formula: C10H13N3O3
  • H donors: 4 H acceptors: 3 LogP: -0.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1ccc(cc1NC(=N)N)C(=O)O
  • InChi: 1S/C10H13N3O3/c11-10(12)13-8-5-7(9(15)16)2-1-6(8)3-4-14/h1-2,5,14H,3-4H2,(H,15,16)(H4,11,12,13)
  • InChiKey: XAOFJRFYOBZCFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-guanidino-4-(2-hydroxyethyl)benzoic acid
  • 3-[bis(azanyl)methylideneamino]-4-(2-hydroxyethyl)benzoic acid
  • AIDS-169380
  • AIDS169380
  • Benzoic acid, 3-[(aminoiminomethyl)amino]-4-(2-hydroxyethyl)-

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
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0038 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0038 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0038 0 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0038 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0038 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0038 0 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0038 0 0.5
Onchocerca volvulus Putative alcohol dehydrogenase 0.0038 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0038 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0038 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0038 0 0.5
Mycobacterium leprae PROBABLE NADP-DEPENDENT ALCOHOL DEHYDROGENASE ADHC 0.0038 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0038 0 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0038 0 0.5
Mycobacterium leprae Probable alcohol dehydrogenase AdhA 0.0038 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0038 0 0.5
Mycobacterium tuberculosis Probable alcohol dehydrogenase Adh 0.0038 0 0.5
Mycobacterium tuberculosis Probable NADP-dependent alcohol dehydrogenase AdhC 0.0038 0 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0038 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0038 0 0.5
Mycobacterium tuberculosis Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin) 0.0038 0 0.5
Mycobacterium tuberculosis Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein) 0.0038 0 0.5
Leishmania major d-xylulose reductase, putative 0.0234 1 1
Mycobacterium tuberculosis Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin) 0.0038 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0038 0 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0038 0 0.5
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0038 0 0.5
Mycobacterium tuberculosis Possible dehydrogenase 0.0038 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0038 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0038 0 0.5
Mycobacterium ulcerans short-chain dehydrogenase 0.0234 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0038 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0038 0 0.5
Mycobacterium tuberculosis S-nitrosomycothiol reductase MscR 0.0038 0 0.5
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0038 0 0.5
Toxoplasma gondii quinone oxidoreductase, putative 0.0038 0 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0038 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0038 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0038 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase FadB5 0.0038 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0038 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0038 0 0.5
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0038 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0038 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0038 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0038 0 0.5
Mycobacterium leprae Probable oxidireductase 0.0038 0 0.5
Brugia malayi Alcohol dehydrogenase class III 0.0038 0 0.5
Mycobacterium tuberculosis Possible dehydrogenase 0.0038 0 0.5
Schistosoma mansoni zinc binding dehydrogenase 0.0038 0 0.5
Onchocerca volvulus 0.0038 0 0.5
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0038 0 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0038 0 0.5
Mycobacterium tuberculosis Probable alcohol dehydrogenase AdhA 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 42 % In vitro inhibitory activity against H1N9 strain of Influenza neuraminidase (membrane) at 7 mM concentration ChEMBL. 9406595
Inhibition (binding) = 42 % In vitro inhibitory activity against H1N9 strain of Influenza neuraminidase (membrane) at 7 mM concentration ChEMBL. 9406595

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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