Detailed information for compound 1323937

Basic information

Technical information
  • TDR Targets ID: 1323937
  • Name: N-[[(3-bromo-4-methoxybenzoyl)amino]carbamoth ioyl]-4-fluorobenzamide
  • MW: 426.26 | Formula: C16H13BrFN3O3S
  • H donors: 3 H acceptors: 2 LogP: 3.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1Br)C(=O)NNC(=S)NC(=O)c1ccc(cc1)F
  • InChi: 1S/C16H13BrFN3O3S/c1-24-13-7-4-10(8-12(13)17)15(23)20-21-16(25)19-14(22)9-2-5-11(18)6-3-9/h2-8H,1H3,(H,20,23)(H2,19,21,22,25)
  • InChiKey: KKUBKVHUIPAENP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(3-bromo-4-methoxy-benzoyl)amino]carbamothioyl]-4-fluoro-benzamide
  • N-[[N'-[(3-bromo-4-methoxyphenyl)-oxomethyl]hydrazino]-thioxomethyl]-4-fluorobenzamide
  • N-[[(3-bromo-4-methoxy-benzoyl)amino]thiocarbamoyl]-4-fluoro-benzamide
  • N-[[(3-bromo-4-methoxy-phenyl)carbonylamino]carbamothioyl]-4-fluoro-benzamide
  • STK080263
  • AN-329/41563054
  • ARONIS004538
  • ZINC02135487
  • MLS001180470
  • N-{[2-(3-bromo-4-methoxybenzoyl)hydrazino]carbothioyl}-4-fluorobenzamide
  • SMR000477126

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.009 0.064 0.064
Plasmodium falciparum ferredoxin--NADP reductase 0.009 0.064 0.064
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0796 1 1
Leishmania major NADH-dependent fumarate reductase-like protein 0.009 0.064 0.064
Chlamydia trachomatis sulfite reductase 0.0491 0.5961 1
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Giardia lamblia Hypothetical protein 0.0705 0.8799 1
Plasmodium vivax ferredoxin--NADP reductase, putative 0.009 0.064 0.064
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Schistosoma mansoni cytochrome P450 reductase 0.0796 1 1
Trypanosoma brucei NADH-cytochrome b5 reductase-like protein 0.009 0.064 0.064
Trypanosoma brucei NADH-dependent fumarate reductase 0.009 0.064 0.064
Toxoplasma gondii ferredoxin NADP+ oxidoreductase FNR 0.009 0.064 0.1368
Brugia malayi FAD binding domain containing protein 0.0796 1 1
Onchocerca volvulus 0.009 0.064 0.5
Leishmania major p450 reductase, putative 0.0796 1 1
Schistosoma mansoni cytochrome B5 0.009 0.064 0.064
Loa Loa (eye worm) flavodoxin family protein 0.0304 0.3479 0.3479
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Treponema pallidum flavodoxin 0.0304 0.3479 1
Mycobacterium tuberculosis Probable oxidoreductase 0.009 0.064 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0239 0.0239
Leishmania major cytochrome P450 reductase, putative 0.0705 0.8799 0.8799
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0796 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0705 0.8799 0.8799
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0796 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0796 1 1
Trypanosoma cruzi nitrate reductase, putative 0.009 0.064 0.064
Brugia malayi flavodoxin family protein 0.0304 0.3479 0.3479
Loa Loa (eye worm) cytochrome b5 reductase 4 0.009 0.064 0.064
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi oxidoreductase-protein, putative 0.009 0.064 0.064
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0304 0.3479 0.3479
Plasmodium falciparum nitric oxide synthase, putative 0.0796 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0304 0.3479 1
Plasmodium vivax hypothetical protein, conserved 0.0304 0.3479 0.3479
Trypanosoma brucei NADH-dependent fumarate reductase 0.009 0.064 0.064
Loa Loa (eye worm) hypothetical protein 0.0796 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.009 0.064 0.5
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0304 0.3479 0.3479
Brugia malayi FAD binding domain containing protein 0.0491 0.5961 0.5961
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0796 1 1
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Schistosoma mansoni NADPH flavin oxidoreductase 0.0401 0.476 0.476
Toxoplasma gondii flavodoxin domain-containing protein 0.0395 0.468 1
Trypanosoma cruzi reductase, putative 0.009 0.064 0.064
Leishmania major cytochrome-b5 reductase, putative 0.009 0.064 0.064
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.009 0.064 0.064
Entamoeba histolytica type A flavoprotein, putative 0.0304 0.3479 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0304 0.3479 0.3479
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0304 0.3479 0.3479
Leishmania major reductase, putative 0.009 0.064 0.064
Leishmania major NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0796 1 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.009 0.064 0.064
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0796 1 1
Schistosoma mansoni NADH-cytochrome B5 reductase 0.009 0.064 0.064
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trichomonas vaginalis sulfite reductase, putative 0.0796 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0304 0.3479 1
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Echinococcus granulosus cytochrome b5 reductase 4 0.009 0.064 0.064
Leishmania major nitrate reductase, putative 0.009 0.064 0.064
Leishmania major NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0304 0.3479 0.3479
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.009 0.064 0.064
Leishmania major NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Entamoeba histolytica type A flavoprotein, putative 0.0304 0.3479 1
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.009 0.064 0.064
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0796 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0304 0.3479 0.3479
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0304 0.3479 0.3479
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0304 0.3479 0.3479
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0796 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0239 0.0239
Plasmodium falciparum NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0796 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0395 0.468 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.009 0.064 0.064
Giardia lamblia Nitric oxide synthase, inducible 0.0705 0.8799 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0796 1 1
Plasmodium vivax oxidoreductase NAD-binding domain containing protein 0.009 0.064 0.064
Leishmania major hypothetical protein, conserved 0.0304 0.3479 0.3479
Loa Loa (eye worm) FAD binding domain-containing protein 0.0491 0.5961 0.5961
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Echinococcus granulosus methionine synthase reductase 0.0491 0.5961 0.5961
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0796 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0796 1 1
Toxoplasma gondii NADH-cytochrome b5 reductase 1, putative 0.009 0.064 0.1368
Trypanosoma brucei nitrate reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.009 0.064 0.064
Brugia malayi diaphorase 0.009 0.064 0.064
Mycobacterium tuberculosis Possible oxygenase 0.009 0.064 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0304 0.3479 0.3479
Schistosoma mansoni diflavin oxidoreductase 0.0395 0.468 0.468
Trypanosoma brucei oxidoreductase-protein, putative 0.009 0.064 0.064
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.009 0.064 0.5
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Plasmodium vivax flavodoxin domain containing protein 0.0705 0.8799 0.8799
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0796 1 1
Leishmania major cytochrome-b5 reductase, putative 0.009 0.064 0.064
Entamoeba histolytica type A flavoprotein, putative 0.0304 0.3479 1
Mycobacterium tuberculosis Probable monooxygenase 0.009 0.064 0.5
Loa Loa (eye worm) diaphorase 0.009 0.064 0.064
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Echinococcus granulosus cytochrome b5 reductase 4 0.009 0.064 0.064
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0491 0.5961 0.5961
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0239 0.0239
Leishmania major NADH-dependent fumarate reductase, putative 0.009 0.064 0.064
Trypanosoma cruzi p450 reductase, putative 0.009 0.064 0.064
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0304 0.3479 0.3479
Echinococcus multilocularis methionine synthase reductase 0.0491 0.5961 0.5961
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.009 0.064 0.064
Loa Loa (eye worm) FAD binding domain-containing protein 0.0796 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0239 0.0239
Leishmania major oxidoreductase-like protein 0.009 0.064 0.064
Trypanosoma cruzi p450 reductase, putative 0.0796 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.127 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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