Detailed information for compound 1256184

Basic information

Technical information
  • TDR Targets ID: 1256184
  • Name: 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)su lfanyl]but-2-ynyl 4-methoxybenzoate
  • MW: 430.476 | Formula: C24H18N2O4S
  • H donors: 0 H acceptors: 3 LogP: 5.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)c1cccc2c1cccc2
  • InChi: 1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3
  • InChiKey: PYNKKMZSVFDYAC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[5-(1-naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
  • 4-methoxybenzoic acid 4-[[5-(1-naphthyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
  • STOCK4S-34902

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL References
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens snurportin 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Doublecortin family protein 0.0048 0.0055 0.0055
Leishmania major 0.2344 1 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0055 0.0055
Schistosoma mansoni lipoxygenase 0.0048 0.0055 0.0055
Echinococcus granulosus snurportin 1 0.0372 0.1459 0.1459
Plasmodium falciparum LCCL domain-containing protein 0.0048 0.0055 1
Schistosoma mansoni rab6-interacting 0.0048 0.0055 0.0055
Echinococcus granulosus Polycystic kidney disease protein 0.0048 0.0055 0.0055
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2344 1 1
Loa Loa (eye worm) doublecortin family protein 0.0048 0.0055 0.0055
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0133 0.0427 0.0427
Plasmodium vivax multidomain scavenger receptor, putative 0.0048 0.0055 1
Schistosoma mansoni hypothetical protein 0.0048 0.0055 0.0055
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0872 0.3624 0.3624
Loa Loa (eye worm) hypothetical protein 0.0048 0.0055 0.0055
Echinococcus multilocularis Polycystic kidney disease protein 0.0048 0.0055 0.0055
Schistosoma mansoni polycystin 1-related 0.0048 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0048 0.0055 0.0055
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.1459 0.1459
Onchocerca volvulus 0.0048 0.0055 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2344 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0055 0.0055
Schistosoma mansoni hypothetical protein 0.0372 0.1459 0.1459
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2344 1 1
Brugia malayi hypothetical protein 0.0048 0.0055 0.0055
Schistosoma mansoni lipoxygenase 0.0133 0.0427 0.0427
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0055 0.0055
Schistosoma mansoni loxhd1 0.0048 0.0055 0.0055
Echinococcus multilocularis RUN 0.0048 0.0055 0.0055
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0133 0.0427 0.0427
Toxoplasma gondii fructose-bisphospatase II 0.2344 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0872 0.3624 0.3624
Toxoplasma gondii fructose-bisphospatase I 0.0872 0.3624 0.3624
Schistosoma mansoni rab6-interacting 0.0048 0.0055 0.0055
Echinococcus granulosus RUN 0.0048 0.0055 0.0055
Brugia malayi RNA, U transporter 1 0.0099 0.0278 0.0278
Brugia malayi hypothetical protein 0.0048 0.0055 0.0055
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2344 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2344 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2344 1 1
Onchocerca volvulus 0.0048 0.0055 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0055 0.0055
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2344 1 1
Echinococcus multilocularis snurportin 1 0.0372 0.1459 0.1459

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) < 10 nM Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis ChEMBL. 20866075
Potency (functional) = 0.0032 um PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))] ChEMBL. No reference
Potency (functional) 0.022 uM PUBCHEM_BIOASSAY: Cuvette-Based Assay fo Inhibitors of 15-hLO-1 (15-human lipoxygenase 1): Series 1 - Round 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2169, AID887] ChEMBL. No reference
Potency (functional) 0.4611 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 31.6228 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 42.2841 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

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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