Detailed information for compound 848058

Basic information

Technical information
  • TDR Targets ID: 848058
  • Name: 5-(5-bromo-2-methoxyphenyl)-1-methyl-2-prop-2 -enylsulfanyl-6,8-dihydro-5H-pyrido[5,6-e]pyr imidine-4,7-dione
  • MW: 436.323 | Formula: C18H18BrN3O3S
  • H donors: 1 H acceptors: 2 LogP: 2.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c2NC(=O)CC(c2c(=O)nc1SCC=C)c1cc(Br)ccc1OC
  • InChi: 1S/C18H18BrN3O3S/c1-4-7-26-18-21-17(24)15-12(9-14(23)20-16(15)22(18)2)11-8-10(19)5-6-13(11)25-3/h4-6,8,12H,1,7,9H2,2-3H3,(H,20,23)
  • InChiKey: UITKBXMLKLJFKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-allylsulfanyl-5-(5-bromo-2-methoxy-phenyl)-1-methyl-6,8-dihydro-5H-pyrido[5,6-e]pyrimidine-4,7-dione
  • 2-(allylthio)-5-(5-bromo-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[5,6-e]pyrimidine-4,7-dione
  • 2-(allylthio)-5-(5-bromo-2-methoxy-phenyl)-1-methyl-6,8-dihydro-5H-pyrido[5,6-e]pyrimidine-4,7-quinone
  • 5-(5-bromo-2-methoxy-phenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[5,6-e]pyrimidine-4,7-dione

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans beta-lactamase 0.0029 0.0293 0.0683
Mycobacterium leprae conserved hypothetical protein 0.0029 0.0293 0.047
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0173 0.2961 0.7342
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0293 0.1559
Mycobacterium tuberculosis Probable lipase LipE 0.0029 0.0293 0.0717
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0019 0.011 0.0224
Onchocerca volvulus 0.0019 0.011 0.0581
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0014 0.0021 0.0036
Trichomonas vaginalis CAMK family protein kinase 0.0038 0.0452 0.2658
Loa Loa (eye worm) thioredoxin reductase 0.0068 0.1022 0.6434
Toxoplasma gondii NADPH-glutathione reductase 0.0024 0.0196 0.1759
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0049 0.066 0.0641
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0024 0.0196 0.1545
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0024 0.0196 0.0444
Mycobacterium tuberculosis Probable esterase LipL 0.0029 0.0293 0.0717
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0076 0.116 0.1143
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0029 0.0293 0.0273
Mycobacterium tuberculosis Probable lipase LipD 0.0029 0.0293 0.0717
Trichomonas vaginalis CAMK family protein kinase 0.0038 0.0452 0.2658
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0024 0.0196 0.0177
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0076 0.116 0.7326
Loa Loa (eye worm) hypothetical protein 0.0029 0.0293 0.1753
Mycobacterium ulcerans acyl-CoA synthetase 0.0019 0.011 0.0224
Leishmania major hypothetical protein, conserved 0.002 0.0133 0.0987
Echinococcus granulosus beta LACTamase domain containing family member 0.0029 0.0293 0.0273
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0173 0.2961 0.7411
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Loa Loa (eye worm) beta-lactamase 0.0029 0.0293 0.1753
Mycobacterium tuberculosis Probable reductase 0.0156 0.264 0.6604
Brugia malayi beta-lactamase 0.0029 0.0293 0.1857
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0293 0.2393
Mycobacterium tuberculosis Probable hydrolase 0.0029 0.0293 0.0717
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Plasmodium falciparum acyl-CoA synthetase 0.0014 0.0021 0.0004
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0699 0.068
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.066 0.0641
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0019 0.011 0.0224
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0133 0.0283
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0173 0.2961 0.7411
Loa Loa (eye worm) hypothetical protein 0.0029 0.0293 0.1753
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0029 0.0293 0.1753
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.011 0.0224
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0024 0.0196 0.0177
Mycobacterium tuberculosis Conserved protein 0.0029 0.0293 0.0717
Brugia malayi Protein kinase domain containing protein 0.0014 0.002 0.0127
Leishmania major 4-coumarate:coa ligase-like protein 0.0019 0.011 0.0792
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0024 0.0196 0.0619
Toxoplasma gondii LsmAD domain-containing protein 0.002 0.0133 0.1124
Loa Loa (eye worm) hypothetical protein 0.0014 0.0021 0.0009
Brugia malayi AMP-binding enzyme family protein 0.0019 0.011 0.07
Brugia malayi Thioredoxin reductase 0.0068 0.1022 0.648
Toxoplasma gondii aldehyde dehydrogenase 0.0049 0.066 0.6386
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Plasmodium vivax ataxin-2 like protein, putative 0.002 0.0133 0.0283
Entamoeba histolytica serine/threonine protein kinase, putative 0.0076 0.116 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0293 0.1753
Brugia malayi AMP-binding enzyme family protein 0.0019 0.011 0.07
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0024 0.0196 0.1759
Onchocerca volvulus 0.0029 0.0293 0.1753
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.066 0.1607
Loa Loa (eye worm) RNA binding protein 0.0051 0.0699 0.4359
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0293 0.0687
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0024 0.0196 0.1244
Loa Loa (eye worm) hypothetical protein 0.002 0.0133 0.0723
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0699 0.068
Trypanosoma brucei trypanothione reductase 0.0068 0.1022 0.865
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0024 0.0196 0.0475
Onchocerca volvulus 0.0029 0.0293 0.1753
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.0581
Loa Loa (eye worm) hypothetical protein 0.0014 0.0021 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Brugia malayi Cytochrome P450 family protein 0.0021 0.0147 0.0931
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0156 0.264 0.6514
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0024 0.0196 0.0444
Plasmodium vivax thioredoxin reductase, putative 0.0068 0.1022 0.2521
Echinococcus multilocularis beta LACTamase domain containing family member 0.0029 0.0293 0.0273
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0024 0.0196 0.044
Plasmodium falciparum thioredoxin reductase 0.0068 0.1022 0.2521
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0133 0.0987
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0293 0.1002
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0017 0.008 0.0508
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0156 0.264 0.6604
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0229 0.3993 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0029 0.0293 0.1002
Loa Loa (eye worm) hypothetical protein 0.0014 0.0021 0.0009
Mycobacterium ulcerans acyl-CoA synthetase 0.0019 0.011 0.0224
Leishmania major trypanothione reductase 0.0068 0.1022 0.8784
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0699 0.068
Toxoplasma gondii thioredoxin reductase 0.0068 0.1022 1
Brugia malayi Kringle domain containing protein 0.0014 0.002 0.0127
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0049 0.066 0.1637
Schistosoma mansoni serine/threonine protein kinase 0.0076 0.116 0.1143
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0.0196 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0293 0.2393
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0024 0.0196 0.1545
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0024 0.0196 0.044
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.011 0.0259
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.066 0.1607
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0076 0.116 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0029 0.0293 0.0683
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.066 0.0641
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0024 0.0196 0.0619
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Loa Loa (eye worm) hypothetical protein 0.0029 0.0293 0.1753
Brugia malayi glutathione reductase 0.0068 0.1022 0.648
Loa Loa (eye worm) hypothetical protein 0.0098 0.1577 1
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0699 0.068
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0156 0.264 0.6604
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0024 0.0196 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0069 0.1029 0.1011
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0024 0.0196 0.1545
Echinococcus multilocularis tar DNA binding protein 0.0051 0.0699 0.068
Echinococcus granulosus tar DNA binding protein 0.0051 0.0699 0.068
Brugia malayi serine/threonine-protein kinase plk-2 0.0076 0.116 0.736
Loa Loa (eye worm) hypothetical protein 0.0098 0.1577 1
Onchocerca volvulus Huntingtin homolog 0.0098 0.1577 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0076 0.116 0.1143
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0024 0.0196 0.0444
Loa Loa (eye worm) glutathione reductase 0.0068 0.1022 0.6434
Echinococcus multilocularis microtubule associated protein 2 0.0554 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Plasmodium falciparum thioredoxin reductase 0.0024 0.0196 0.0444
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0133 0.0987
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0024 0.0196 0.0619
Brugia malayi beta-lactamase family protein 0.0029 0.0293 0.1857
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0024 0.0196 0.044
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0229 0.3993 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0014 0.0021 0.0004
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0699 0.068
Brugia malayi RNA binding protein 0.0051 0.0699 0.4431
Trypanosoma cruzi trypanothione reductase, putative 0.0068 0.1022 0.8784
Mycobacterium leprae Probable lipase LipE 0.0029 0.0293 0.047
Loa Loa (eye worm) TAR-binding protein 0.0051 0.0699 0.4359
Brugia malayi beta-lactamase family protein 0.0029 0.0293 0.1857
Mycobacterium ulcerans acyl-CoA synthetase 0.0019 0.011 0.0224
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0051 0.0699 0.4359
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.066 0.1607
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0024 0.0196 0.0177
Trichomonas vaginalis penicillin-binding protein, putative 0.0029 0.0293 0.1002
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Mycobacterium ulcerans lipase LipD 0.0029 0.0293 0.0683
Mycobacterium ulcerans hypothetical protein 0.0029 0.0293 0.0683
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0133 0.0283
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0029 0.0293 0.0717
Schistosoma mansoni kinase 0.0039 0.0471 0.0452
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0029 0.0293 0.0717
Trichomonas vaginalis esterase, putative 0.0029 0.0293 0.1002
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0019 0.011 0.0224
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.0581
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0049 0.066 0.5609
Trypanosoma brucei polo-like protein kinase 0.0076 0.116 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0019 0.011 0.0259
Brugia malayi TAR-binding protein 0.0051 0.0699 0.4431
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0293 0.1002
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0229 0.3993 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0069 0.1029 0.1011
Trypanosoma cruzi polo-like protein kinase, putative 0.0076 0.116 1
Mycobacterium ulcerans esterase/lipase LipP 0.0029 0.0293 0.0683
Loa Loa (eye worm) hypothetical protein 0.0029 0.0293 0.1753
Onchocerca volvulus Huntingtin homolog 0.0098 0.1577 1
Giardia lamblia Kinase, PLK 0.0076 0.116 1
Treponema pallidum hypothetical protein 0.0229 0.3993 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0076 0.116 0.7326
Plasmodium falciparum glutathione reductase 0.0068 0.1022 0.2521
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0024 0.0196 0.1545
Onchocerca volvulus 0.0029 0.0293 0.1753
Trichomonas vaginalis CAMK family protein kinase 0.0076 0.116 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0021 0.0147 0.0814
Loa Loa (eye worm) hypothetical protein 0.0014 0.0021 0.0009
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Mycobacterium tuberculosis Conserved protein 0.0029 0.0293 0.0717
Schistosoma mansoni microtubule-associated protein tau 0.0554 1 1
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0229 0.3993 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0024 0.0196 0.0444
Loa Loa (eye worm) hypothetical protein 0.0014 0.0021 0.0009
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0229 0.3993 1
Brugia malayi RNA recognition motif domain containing protein 0.0051 0.0699 0.4431
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0156 0.264 0.6604
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0.0196 0.5
Mycobacterium tuberculosis Conserved protein 0.0029 0.0293 0.0717
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0029 0.0293 0.1857
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0185 0.3172 0.794
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0293 0.1002
Loa Loa (eye worm) hypothetical protein 0.0029 0.0293 0.1753
Leishmania major 4-coumarate:coa ligase-like protein 0.0019 0.011 0.0792
Loa Loa (eye worm) hypothetical protein 0.0019 0.011 0.0581
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0024 0.0196 0.1545
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0068 0.1022 0.2545
Brugia malayi hypothetical protein 0.0098 0.1577 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0019 0.011 0.0792
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0029 0.0293 0.0273
Brugia malayi hypothetical protein 0.002 0.0133 0.0841
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0029 0.0293 0.0717
Brugia malayi AMP-binding enzyme family protein 0.0019 0.011 0.07
Mycobacterium ulcerans hypothetical protein 0.0019 0.011 0.0224
Toxoplasma gondii ABC1 family protein 0.0029 0.0293 0.2724
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0049 0.066 0.0641
Plasmodium vivax glutathione reductase, putative 0.0068 0.1022 0.2521
Mycobacterium tuberculosis Probable dehydrogenase 0.0156 0.264 0.6604
Leishmania major hypothetical protein, conserved 0.0029 0.0293 0.2393
Trypanosoma cruzi trypanothione reductase, putative 0.0024 0.0196 0.1545
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0156 0.264 0.6604
Plasmodium falciparum glutathione reductase 0.0024 0.0196 0.0444
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0017 0.008 0.0508
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0024 0.0196 0.0619
Trypanosoma cruzi polo-like protein kinase, putative 0.0076 0.116 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0173 0.2961 0.7411

Activities

No activities found for this compound.

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.

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