Detailed information for compound 1391512

Basic information

Technical information
  • TDR Targets ID: 1391512
  • Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran- 3-yl] 5-bromofuran-2-carboxylate
  • MW: 409.211 | Formula: C15H9BrN2O5S
  • H donors: 0 H acceptors: 4 LogP: 2.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(o1)C(=O)Oc1coc(cc1=O)CSc1ncccn1
  • InChi: 1S/C15H9BrN2O5S/c16-13-3-2-11(22-13)14(20)23-12-7-21-9(6-10(12)19)8-24-15-17-4-1-5-18-15/h1-7H,8H2
  • InChiKey: RRTUMSHEJGWHEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-bromo-2-furancarboxylic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
  • 5-bromofuran-2-carboxylic acid [4-keto-6-[(pyrimidin-2-ylthio)methyl]pyran-3-yl] ester
  • MLS000696830
  • SMR000237281

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.008 0.1121 0.2103
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0032 0.023 0.0195
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0265
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.3879 0.9017
Schistosoma mansoni aldehyde dehydrogenase 0.013 0.2046 0.3963
Loa Loa (eye worm) hypothetical protein 0.0052 0.0593 0.1264
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0032 0.023 0.0946
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0265
Brugia malayi hypothetical protein 0.003 0.02 0.0465
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0245 0.0413
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0235 0.398 1
Treponema pallidum NADH oxidase 0.0032 0.023 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.013 0.2046 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0032 0.023 0.0946
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0265
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0032 0.023 0.0302
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.02 0.07
Trichomonas vaginalis myo inositol monophosphatase, putative 0.008 0.1121 0.2103
Loa Loa (eye worm) hypothetical protein 0.0194 0.3234 0.7496
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.023 0.1161
Loa Loa (eye worm) thioredoxin reductase 0.0093 0.1349 0.3049
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.008 0.1121 0.5212
Trypanosoma cruzi trypanothione reductase, putative 0.0032 0.023 0.0265
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0032 0.023 0.0605
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1121 0.5212
Trypanosoma cruzi trypanothione reductase, putative 0.0093 0.1349 1
Leishmania major hypothetical protein, conserved 0.003 0.02 0.0448
Brugia malayi hypothetical protein 0.0135 0.2134 0.4968
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0265
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0032 0.023 0.0605
Loa Loa (eye worm) hypothetical protein 0.0045 0.0467 0.0967
Loa Loa (eye worm) hypothetical protein 0.0194 0.3234 0.7496
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0593 0.1098
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0211 0.3544 0.8872
Brugia malayi Pre-SET motif family protein 0.0229 0.3879 0.903
Echinococcus granulosus histone lysine methyltransferase setb 0.0052 0.0593 0.0559
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0072 0.0965 0.2204
Loa Loa (eye worm) inositol-1 0.008 0.1121 0.251
Echinococcus granulosus thioredoxin glutathione reductase 0.0093 0.1359 0.1329
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0032 0.023 1
Plasmodium falciparum thioredoxin reductase 0.0093 0.1349 1
Schistosoma mansoni inositol monophosphatase 0.008 0.1121 0.2139
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0032 0.023 0.0383
Mycobacterium tuberculosis Probable dehydrogenase 0.0211 0.3544 0.8872
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0032 0.023 0.0946
Plasmodium vivax thioredoxin reductase, putative 0.0093 0.1349 1
Echinococcus granulosus geminin 0.0181 0.2992 0.2967
Brugia malayi Pre-SET motif family protein 0.0033 0.0245 0.057
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0853 0.0821
Toxoplasma gondii aldehyde dehydrogenase 0.013 0.2046 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0024 0.0072 0.0169
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0032 0.023 0.0265
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0032 0.023 0.0605
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1121 0.8151
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0245 0.021
Plasmodium falciparum glutathione reductase 0.0032 0.023 0.0946
Echinococcus multilocularis inositol monophosphatase 1 0.008 0.1121 0.1089
Mycobacterium ulcerans aldehyde dehydrogenase 0.013 0.2046 1
Schistosoma mansoni inositol monophosphatase 0.008 0.1121 0.2139
Plasmodium falciparum thioredoxin reductase 0.0032 0.023 0.0946
Loa Loa (eye worm) hypothetical protein 0.003 0.02 0.0336
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0052 0.0593 0.0559
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0245 0.0682
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1121 0.8012
Brugia malayi follicle stimulating hormone receptor 0.0252 0.4295 1
Brugia malayi Bromodomain containing protein 0.0042 0.0417 0.0971
Loa Loa (eye worm) hypothetical protein 0.0042 0.0419 0.0853
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0211 0.3544 0.8872
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.023 0.1161
Leishmania major trypanothione reductase 0.0093 0.1349 0.6395
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0245 0.0413
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0032 0.023 0.0946
Entamoeba histolytica myo-inositol monophosphatase, putative 0.008 0.1121 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.2134 0.49
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.02 0.07
Brugia malayi Thioredoxin reductase 0.0093 0.1349 0.3142
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0093 0.1349 0.3197
Brugia malayi Inositol-1 0.008 0.1121 0.2609
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0252 0.4295 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0032 0.023 0.0265
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0223 0.0188
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0032 0.023 0.0946
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.02 0.0448
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.1331 0.2554
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0032 0.023 0.0605
Echinococcus multilocularis thioredoxin glutathione reductase 0.0093 0.1359 0.1329
Trypanosoma brucei trypanothione reductase 0.0093 0.1349 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.1331 0.13
Loa Loa (eye worm) hypothetical protein 0.0092 0.1331 0.3006
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0211 0.3544 0.8872
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.02 0.07
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.013 0.2046 0.2018
Loa Loa (eye worm) hypothetical protein 0.021 0.3525 0.8182
Plasmodium vivax glutathione reductase, putative 0.0093 0.1349 1
Brugia malayi Bromodomain containing protein 0.0083 0.1165 0.2713
Echinococcus multilocularis neuropeptide receptor A26 0.056 1 1
Brugia malayi PHD-finger family protein 0.0027 0.0144 0.0336
Loa Loa (eye worm) glutathione reductase 0.0093 0.1349 0.3049
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0265
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.021 0.3525 0.8206
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.013 0.2046 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.021 0.3525 0.6876
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.1331 0.3099
Schistosoma mansoni aldehyde dehydrogenase 0.013 0.2046 0.3963
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0032 0.023 0.0605
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.008 0.1121 1
Schistosoma mansoni hypothetical protein 0.0181 0.2992 0.5828
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0032 0.023 0.0605
Mycobacterium ulcerans aldehyde dehydrogenase 0.013 0.2046 1
Echinococcus granulosus inositol monophosphatase 1 0.008 0.1121 0.1089
Loa Loa (eye worm) hypothetical protein 0.0047 0.0506 0.1059
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0096 0.0061
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0032 0.023 0.0946
Trichomonas vaginalis inositol monophosphatase, putative 0.008 0.1121 0.2103
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.008 0.1121 0.5212
Giardia lamblia NADH oxidase lateral transfer candidate 0.0032 0.023 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0032 0.023 0.0946
Plasmodium vivax SET domain protein, putative 0.0033 0.0245 0.1066
Onchocerca volvulus Huntingtin homolog 0.0135 0.2134 0.4476
Onchocerca volvulus 0.0092 0.1331 0.2574
Trichomonas vaginalis set domain proteins, putative 0.0261 0.4465 1
Echinococcus granulosus neuropeptide receptor A26 0.056 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0235 0.398 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.02 0.07
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0605
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0369 0.0335
Mycobacterium tuberculosis Probable oxidoreductase 0.0235 0.398 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0605
Toxoplasma gondii NADPH-glutathione reductase 0.0032 0.023 0.0605
Mycobacterium tuberculosis Probable reductase 0.0211 0.3544 0.8872
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0072 0.0965 0.2204
Onchocerca volvulus Huntingtin homolog 0.0135 0.2134 0.4476
Mycobacterium ulcerans aldehyde dehydrogenase 0.013 0.2046 1
Onchocerca volvulus 0.0261 0.4465 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.1331 0.13
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0369 0.0335
Loa Loa (eye worm) hypothetical protein 0.0078 0.1078 0.2409
Echinococcus multilocularis geminin 0.0181 0.2992 0.2967
Plasmodium falciparum glutathione reductase 0.0093 0.1349 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0096 0.0061
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.013 0.2046 0.2018
Loa Loa (eye worm) hypothetical protein 0.0135 0.2134 0.49
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.021 0.3525 0.8182
Schistosoma mansoni bromodomain containing protein 0.007 0.0926 0.1756
Echinococcus multilocularis neuropeptide s receptor 0.056 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0211 0.3544 0.8872
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0853 0.0821
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0096 0.0119
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0032 0.023 0.0195
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1121 0.8012
Brugia malayi glutathione reductase 0.0093 0.1349 0.3142
Schistosoma mansoni hypothetical protein 0.0181 0.2992 0.5828
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0235 0.398 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0032 0.023 0.0536
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0211 0.3544 0.8872
Loa Loa (eye worm) hypothetical protein 0.0194 0.3234 0.7496
Schistosoma mansoni hypothetical protein 0.0023 0.0057 0.0042
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0024 0.0072 0.0169
Toxoplasma gondii thioredoxin reductase 0.0093 0.1349 0.6395
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0593 0.1098
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0032 0.023 0.0265
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0032 0.023 0.0946

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4744 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.1254 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 63.0957 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.