Detailed information for compound 1458131

Basic information

Technical information
  • TDR Targets ID: 1458131
  • Name: 4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfa nylmethyl]benzoic acid
  • MW: 351.419 | Formula: C20H17NO3S
  • H donors: 2 H acceptors: 3 LogP: 4.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)cccc2)CSCc1ccc(cc1)C(=O)O
  • InChi: 1S/C20H17NO3S/c22-19(13-25-12-14-5-7-16(8-6-14)20(23)24)21-18-10-9-15-3-1-2-4-17(15)11-18/h1-11H,12-13H2,(H,21,22)(H,23,24)
  • InChiKey: AUZMQKUPDGURMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-(2-naphthylamino)-2-oxo-ethyl]sulfanylmethyl]benzoic acid
  • 4-[[[2-(2-naphthylamino)-2-oxoethyl]thio]methyl]benzoic acid
  • 4-[[[2-keto-2-(2-naphthylamino)ethyl]thio]methyl]benzoic acid
  • 4-[[2-(naphthalen-2-ylamino)-2-oxo-ethyl]sulfanylmethyl]benzoic acid
  • EU-0019480
  • Oprea1_122198
  • A2683/0114393
  • 4-(Naphthalen-2-ylcarbamoylmethylsulfanylmethyl)-benzoic acid
  • MLS000766649
  • SMR000414624

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.5415 0.5415
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.5415 0.5415
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.5415 0.4987
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.5415 0.5415
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.5415 0.4987
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.5415 0.4987
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.5439 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.5415 0.5415
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Toxoplasma gondii FATC domain-containing protein 0.003 1 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0012 0.0063 0.0063
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.5415 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.5415 0.5386
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.5415 0.5415
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.5415 0.4987
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.5439 0.541
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Echinococcus multilocularis serine protein kinase ATM 0.003 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.5415 0.5415
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.5415 0.5415
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0012 0.0063 0.0063
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Loa Loa (eye worm) hypothetical protein 0.0012 0.0063 0.0083
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.5415 0.5415
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.5415 0.7089
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Giardia lamblia GTOR 0.0022 0.5415 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.7638 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0854 0.0796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.7638 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Schistosoma mansoni fkbp-rapamycin associated protein 0.0012 0.0063 0.0063
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.0063 0.0063
Entamoeba histolytica hypothetical protein 0.003 1 1
Echinococcus granulosus serine protein kinase ATM 0.003 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0854 0.0796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Loa Loa (eye worm) hypothetical protein 0.0014 0.0854 0.1118
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Onchocerca volvulus 0.0012 0 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.5415 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.5415 0.5386
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.5415 0.4987
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.5415 0.7089

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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