Detailed information for compound 1439128

Basic information

Technical information
  • TDR Targets ID: 1439128
  • Name: N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3 ,4-d]pyrazol-3-yl)-2-methyl-3-nitrobenzamide
  • MW: 392.43 | Formula: C17H20N4O5S
  • H donors: 1 H acceptors: 6 LogP: 1.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1C)[N+](=O)[O-])Nc1c2CS(=O)(=O)Cc2nn1C(C)(C)C
  • InChi: 1S/C17H20N4O5S/c1-10-11(6-5-7-14(10)21(23)24)16(22)18-15-12-8-27(25,26)9-13(12)19-20(15)17(2,3)4/h5-7H,8-9H2,1-4H3,(H,18,22)
  • InChiKey: PMJSYJNRBGYMSM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-2-methyl-3-nitro-benzamide
  • N-(2-tert-butyl-5,5-diketo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-2-methyl-3-nitro-benzamide
  • Oprea1_194543

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0635 0.2606 0.2343
Trypanosoma brucei farnesyl pyrophosphate synthase 0.2336 1 1
Schistosoma mansoni kinase 0.0058 0.0099 0.0099
Schistosoma mansoni glutathione synthetase 0.0635 0.2606 0.2606
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0343 0.0343
Brugia malayi jmjC domain containing protein 0.0115 0.0348 0.0348
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0635 0.2606 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0635 0.2606 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.2336 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0343 0.0343
Echinococcus granulosus farnesyl pyrophosphate synthase 0.2336 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0343 0.0343
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0635 0.2606 0.2343
Brugia malayi jmjC domain containing protein 0.0043 0.0032 0.0032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0087 0.0087
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0821 0.3415 0.3415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0087 0.0087
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.006 0.0109 0.0109
Leishmania major farnesyl pyrophosphate synthase 0.2336 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0087 0.0087
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.006 0.006
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Trypanosoma cruzi polyprenyl synthase, putative 0.0821 0.3415 0.3181
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0032 0.0032
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0821 0.3415 0.3415
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0821 0.3415 0.3415
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0087 0.0087
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0635 0.2606 0.2606
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0032 0.0032
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2336 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0087 0.0087
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0635 0.2606 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0245 0.0245
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.2336 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0821 0.3415 0.3415
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.2336 1 1
Leishmania major polyprenyl synthase, putative 0.0821 0.3415 0.3181
Loa Loa (eye worm) polyprenyl synthetase 0.2336 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0821 0.3415 0.5
Leishmania major solanesyl-diphosphate synthase, putative 0.0635 0.2606 0.2343
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0343 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0635 0.2606 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.2336 1 1
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0635 0.2606 0.2606
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.2336 1 1
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0635 0.2606 0.2343
Schistosoma mansoni trans-prenyltransferase 0.0635 0.2606 0.2606
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0087 0.0087
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0087 0.0087
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0635 0.2606 0.2606
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0343 0.0343
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0821 0.3415 0.3415
Schistosoma mansoni farnesyl pyrophosphate synthase 0.2336 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Giardia lamblia Kinase, PLK 0.0114 0.0343 0.0343
Echinococcus granulosus jumonji domain containing protein 0.0049 0.006 0.006
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0635 0.2606 0.2606
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0087 0.0087
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2336 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0032 0.0032
Brugia malayi Polyprenyl synthetase family protein 0.0635 0.2606 0.2606
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0343 0.0343
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.2336 1 1
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0635 0.2606 0.2606
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.2336 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0635 0.2606 0.2606
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0348 0.0348
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0163 0.0163
Trypanosoma cruzi polyprenyl synthase, putative 0.0821 0.3415 0.3181
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.2336 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0635 0.2606 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0087 0.0087
Loa Loa (eye worm) polyprenyl synthetase 0.0635 0.2606 0.2606
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.2336 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.2336 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.2336 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0343 0.0253
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0635 0.2606 0.2343
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0635 0.2606 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0032 0.0032
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0032 0.0032
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0635 0.2606 0.2606
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0635 0.2606 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 7.5193 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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