Detailed information for compound 1292654

Basic information

Technical information
  • TDR Targets ID: 1292654
  • Name: 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoqui noline
  • MW: 279.378 | Formula: C13H13NO2S2
  • H donors: 0 H acceptors: 2 LogP: 2.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1cccs1)N1CCc2c(C1)cccc2
  • InChi: 1S/C13H13NO2S2/c15-18(16,13-6-3-9-17-13)14-8-7-11-4-1-2-5-12(11)10-14/h1-6,9H,7-8,10H2
  • InChiKey: KHXJIMUYAWIMRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline
  • Oprea1_557355
  • ZINC00067123
  • BIM-0002791.P001
  • 2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline
  • BAS 03353010
  • CBMicro_002709
  • EU-0006300
  • 2-(2-thienylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
  • MLS000061948
  • SMR000070809

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH1 domain containing protein 0.0009 0.0249 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0519 0.0519
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0519 0.0519
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0519 0.1156
Brugia malayi MH1 domain containing protein 0.0009 0.0249 0.0249
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0519 0.0519
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0519 0.1156
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0056 0.0124
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0519 0.1156
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0519 0.0519
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0519 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0519 0.1156
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Schistosoma mansoni smad 0.0009 0.0249 0.0555
Brugia malayi hypothetical protein 0.0006 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0519 0.1156
Brugia malayi nuclear hormone receptor 0.0012 0.0519 0.0519
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4492 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.4492 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0519 0.0519
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0519 0.1156
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0519 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0519 0.1156
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0519 0.0519
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0519 0.0519
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0519 0.1156
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0519 0.0519
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0519 0.1156
Schistosoma mansoni smad1 5 8 and 0.0009 0.0249 0.0555
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1044 0.2325
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0519 0.1156
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4492 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0519 0.1156
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0519 0.1156
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0519 0.1156
Loa Loa (eye worm) Smad1 0.0009 0.0249 0.0249
Brugia malayi Isocitrate dehydrogenase 0.0019 0.1044 0.1044
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.1044 0.2325
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0519 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0519 0.1156
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0519 0.0519
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4492 0.5
Echinococcus granulosus smad 0.0009 0.0249 0.0555
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1044 0.2325
Schistosoma mansoni smad1 5 8 and 0.0009 0.0249 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0519 0.0519
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.4492 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0056 0.0124
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0519 0.1156
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.4492 1
Brugia malayi nuclear receptor NHR-88 0.0012 0.0519 0.0519
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0519 0.1156
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0519 0.1156
Trypanosoma brucei protein kinase, putative 0.0062 0.4492 1
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.4492 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.4492 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0519 0.0519
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0519 0.0519
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0056 0.0124
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0519 0.1156
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0006 0.0056 0.0056
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.4492 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0519 0.1156
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.1044 0.2325
Brugia malayi nuclear receptor RXR 0.0006 0.0056 0.0056
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0519 0.1156
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0249 0.0249
Echinococcus multilocularis smad 0.0009 0.0249 0.0555
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.4492 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0249 0.0555
Schistosoma mansoni Smad4 0.0009 0.0249 0.0555
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.4492 0.4492
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.4492 1
Brugia malayi MH2 domain containing protein 0.0009 0.0249 0.0249
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0056 0.0056
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0519 0.0519
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0249 0.0555
Brugia malayi Smad1 0.0009 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.0006 0.0056 0.0056
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0249 0.0555
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.1044 0.2325
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0519 0.1156
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0519 0.0519
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.1044 0.2325
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0519 0.1156
Loa Loa (eye worm) hypothetical protein 0.0006 0.0056 0.0056
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0056 0.0124
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0056 0.0056
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0519 0.0519
Brugia malayi ecdysteroid receptor 0.0012 0.0519 0.0519
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0519 0.0519
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0249 0.0555
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0249 0.0555
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0519 0.1156
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0519 0.1156
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0249 0.0249
Brugia malayi hypothetical protein 0.0006 0.0056 0.0056
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0056 0.0056
Schistosoma mansoni smad1 5 8 and 0.0009 0.0249 0.0555
Brugia malayi isocitrate dehydrogenase 0.0019 0.1044 0.1044
Echinococcus multilocularis Smad4 0.0009 0.0249 0.0555
Brugia malayi MAP kinase sur-1 0.0062 0.4492 0.4492
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.4492 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0519 0.1156
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.4492 1
Brugia malayi MH2 domain containing protein 0.0009 0.0249 0.0249
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0519 0.0519
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0519 0.1156
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0519 0.1156
Onchocerca volvulus 0.0012 0.0519 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0519 0.0519
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.4492 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0012 0.0519 0.0519
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0519 0.0519
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.4492 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.4492 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0519 0.1156
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0519 0.1156
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0519 0.0519
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.4492 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0006 0.0056 0.0056
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.1044 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.1044 0.1044
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.1044 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.4492 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0519 0.1156
Brugia malayi steroid hormone receptor 0.0012 0.0519 0.0519
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1044 0.2325
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0519 0.1156
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0519 0.0519
Echinococcus granulosus Smad4 0.0009 0.0249 0.0555

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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

No literature references available for this target.

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