Detailed information for compound 1689377

Basic information

Technical information
  • TDR Targets ID: 1689377
  • Name: N-hydroxy-3-[[2-(N'-hydroxycarbamimidoyl)phen yl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]p ropanamide
  • MW: 436.482 | Formula: C19H24N4O6S
  • H donors: 4 H acceptors: 5 LogP: 0.89 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CCN(S(=O)(=O)c1ccccc1/C(=N\O)/N)CCc1ccc(cc1)OC
  • InChi: 1S/C19H24N4O6S/c1-29-15-8-6-14(7-9-15)10-12-23(13-11-18(24)21-25)30(27,28)17-5-3-2-4-16(17)19(20)22-26/h2-9,25-26H,10-13H2,1H3,(H2,20,22)(H,21,24)
  • InChiKey: KXAXKPJNJJMWPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-(N'-hydroxycarbamimidoyl)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanehydroxamic acid
  • 3-[[2-[(Z)-amino-hydroxyiminomethyl]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanehydroxamic acid
  • 3-[[2-(aminocarbohydroximoyl)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanehydroxamic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tolloid-like 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum IPR000859,CUB,domain-containing Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) bone morphogenetic protein 1b Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum ko:K09608 tolloid-like protein 1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Iroquois-class homeodomain protein IRX-1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus multilocularis Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) AStacin protease Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Bone morphogenetic protein 1 homolog precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus granulosus Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Tolloid-like protein 2 precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
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 granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0193 0.3331
Loa Loa (eye worm) hypothetical protein 0.013 0.1531 0.1531
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0209 0.3931
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0209 0.364
Loa Loa (eye worm) hypothetical protein 0.013 0.1531 0.1531
Trichomonas vaginalis set domain proteins, putative 0.0251 0.3163 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0209 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0209 0.3931
Echinococcus multilocularis Tolloid protein 1 0.0056 0.0531 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0056 0.0531 1
Brugia malayi Pre-SET motif family protein 0.0221 0.2753 0.2753
Loa Loa (eye worm) hypothetical protein 0.0032 0.0209 0.0209
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0209 0.3931
Loa Loa (eye worm) hypothetical protein 0.0053 0.0501 0.0501
Plasmodium vivax SET domain protein, putative 0.0032 0.0209 0.5
Loa Loa (eye worm) AStacin protease 0.0035 0.0251 0.0251
Onchocerca volvulus 0.0032 0.0209 0.058
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0088
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0209 0.364
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0018 0.0024 0.0024
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0759 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0024 0.0024
Trypanosoma brucei C-8 sterol isomerase, putative 0.0759 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0209 0.3931
Loa Loa (eye worm) hypothetical protein 0.0018 0.0024 0.0024
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0056 0.0531 0.0531
Brugia malayi Pre-SET motif family protein 0.0032 0.0209 0.0209
Onchocerca volvulus Huntingtin homolog 0.013 0.1531 0.4254
Brugia malayi Fibulin-1 precursor 0.0018 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0388 0.5005 0.5005
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0209 0.364
Echinococcus granulosus Tolloid protein 1 0.0056 0.0531 1
Brugia malayi hypothetical protein 0.013 0.1531 0.1531
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.2753 0.2753
Onchocerca volvulus Huntingtin homolog 0.013 0.1531 0.4254
Onchocerca volvulus 0.0284 0.36 1
Loa Loa (eye worm) hypothetical protein 0.0759 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0759 1 1
Onchocerca volvulus 0.0251 0.3163 0.8787

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 uM Inhibition of PCP after 1 hr by fluorescence assay ChEMBL. 23134659

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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