Detailed information for compound 1603867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.235 | Formula: C12H12N2O4
  • H donors: 4 H acceptors: 4 LogP: 0.33 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=C(C(N1)c1cccc(c1)O)C(=O)O)C
  • InChi: 1S/C12H12N2O4/c1-6-9(11(16)17)10(14-12(18)13-6)7-3-2-4-8(15)5-7/h2-5,10,15H,1H3,(H,16,17)(H2,13,14,18)
  • InChiKey: USZDHKPXXBJSKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.0169 0.0847
Mycobacterium ulcerans polyketide synthase MbtC 0.0298 0.1194 0.1319
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1772 0.7853 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1186 0.5205 0.6547
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0182 0.0671 0.0637
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.012 0.0391 0.0441
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0298 0.1194 0.7899
Echinococcus granulosus NADH dehydrogenase 0.012 0.0391 0.1927
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.012 0.0391 0.0271
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1149 0.5041 0.6333
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0298 0.1194 0.1319
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0074 0.0182 0.0182
Brugia malayi ADP-specific Phosphofructokinase/Glucokinase conserved region family protein 0.0075 0.0188 0.0188
Schistosoma mansoni cpg binding protein 0.0035 0.0009 0.0043
Toxoplasma gondii quinone oxidoreductase, putative 0.0074 0.0182 0.0088
Trypanosoma brucei acyl transferase-like protein 0.0075 0.0188 0.0053
Loa Loa (eye worm) hypothetical protein 0.0074 0.0182 0.0206
Mycobacterium tuberculosis Conserved hypothetical protein 0.012 0.0391 0.0271
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.012 0.0391 0.0411
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.012 0.0391 0.2059
Mycobacterium ulcerans polyketide synthase Pks9 0.0784 0.3391 0.4183
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0298 0.1194 0.1194
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1108 0.4853 0.6089
Leishmania major acyl carrier protein, putative 0.012 0.0391 0.1626
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0298 0.1194 1
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.012 0.0391 0.0271
Mycobacterium ulcerans acyl-CoA synthetase 0.012 0.0391 0.0271
Leishmania major hypothetical protein, conserved 0.0075 0.0188 0.0042
Mycobacterium leprae conserved hypothetical protein 0.012 0.0391 0.0271
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0182 0.0671 0.0637
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1259 0.5538 0.6981
Onchocerca volvulus 0.2064 0.9171 0.965
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1186 0.5205 0.6547
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0298 0.1194 0.5995
Mycobacterium tuberculosis Probable thioesterase TesA 0.0988 0.4312 0.5384
Mycobacterium tuberculosis Acyl carrier protein (ACP) MbtL 0.012 0.0391 0.0271
Trypanosoma cruzi acyl transferase-like protein 0.0075 0.0188 0.0053
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.012 0.0391 0.0271
Mycobacterium ulcerans thioesterase 0.0988 0.4312 0.5384
Loa Loa (eye worm) hypothetical protein 0.0074 0.0182 0.0206
Loa Loa (eye worm) fatty acid synthase 0.117 0.5134 0.5803
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0954 0.4158 0.5183
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.012 0.0391 0.0391
Loa Loa (eye worm) hypothetical protein 0.0075 0.0188 0.0212
Leishmania major hypothetical protein, conserved 0.0357 0.1463 1
Toxoplasma gondii type I fatty acid synthase, putative 0.1259 0.5538 1
Brugia malayi Methyltransferase-like protein 4 0.0357 0.1463 0.1463
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0298 0.1194 0.5978
Brugia malayi MH2 domain containing protein 0.0138 0.0475 0.0475
Echinococcus multilocularis NADH dehydrogenase 0.012 0.0391 0.1927
Schistosoma mansoni hypothetical protein 0.0474 0.1991 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0298 0.1194 0.135
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.012 0.0391 0.0271
Brugia malayi Phosphopantetheine attachment site family protein 0.012 0.0391 0.0391
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0365 0.1496 0.1713
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0298 0.1194 1
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0182 0.0671 0.0637
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0298 0.1194 0.1961
Echinococcus multilocularis dnaJ subfamily B 0.0474 0.1991 1
Toxoplasma gondii type I fatty acid synthase 0.0182 0.0671 0.0993
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.097 0.4229 0.5275
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0408 0.1691 0.1966
Chlamydia trachomatis acyl carrier protein 0.012 0.0391 0.2016
Loa Loa (eye worm) hypothetical protein 0.0182 0.0671 0.0759
Onchocerca volvulus Putative alcohol dehydrogenase 0.0074 0.0182 0.0192
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0372 0.1532 0.1759
Loa Loa (eye worm) acyl carrier protein 0.012 0.0391 0.0441
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1108 0.4853 0.5486
Mycobacterium ulcerans acyl carrier protein 0.012 0.0391 0.0271
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.012 0.0391 0.0271
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1186 0.5205 0.6547
Mycobacterium tuberculosis Probable acyl carrier protein AcpA (ACP) 0.012 0.0391 0.0271
Mycobacterium ulcerans hypothetical protein 0.012 0.0391 0.0271
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1259 0.5538 0.6981
Trypanosoma cruzi acyl transferase-like protein, putative 0.0075 0.0188 0.0053
Wolbachia endosymbiont of Brugia malayi acyl carrier protein 0.012 0.0391 0.2059
Plasmodium falciparum acyl carrier protein 0.012 0.0391 0.2016
Toxoplasma gondii type I fatty acid synthase, putative 0.0844 0.3662 0.6528
Treponema pallidum acyl carrier protein 0.012 0.0391 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0298 0.1194 1
Mycobacterium ulcerans malonyl CoA-acyl carrier protein transacylase FabD 0.0075 0.0188 0.0007
Echinococcus granulosus AMP dependent ligase 0.012 0.0391 0.1927
Schistosoma mansoni methyltransferase-related 0.0357 0.1463 0.7347
Loa Loa (eye worm) hypothetical protein 0.0182 0.0671 0.0759
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.1463 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0372 0.1532 0.1759
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0954 0.4158 0.5183
Mycobacterium ulcerans Type I modular polyketide synthase 0.1186 0.5205 0.6547
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0074 0.0182 0.0182
Onchocerca volvulus 0.0074 0.0182 0.0192
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1259 0.5538 0.6981
Loa Loa (eye worm) hypothetical protein 0.0074 0.0182 0.0206
Echinococcus multilocularis AMP dependent ligase 0.012 0.0391 0.1927
Echinococcus granulosus dnaJ subfamily B 0.0474 0.1991 1
Onchocerca volvulus 0.012 0.0391 0.0411
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0298 0.1194 1
Schistosoma mansoni zinc binding dehydrogenase 0.0074 0.0182 0.0915
Toxoplasma gondii acyl carrier protein ACP 0.012 0.0391 0.0474
Wolbachia endosymbiont of Brugia malayi ACP S-malonyltransferase 0.0075 0.0188 0.0053
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1149 0.5041 0.6333
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0074 0.0182 0.0876
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1186 0.5205 0.6547
Mycobacterium tuberculosis Conserved protein 0.0357 0.1463 0.1669
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1772 0.7853 1
Mycobacterium ulcerans thioesterase TesA 0.0988 0.4312 0.5384
Mycobacterium leprae Probable polyketide synthase Pks1 0.1259 0.5538 0.6981
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0852 0.3697 0.4581
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0074 0.0182 0.0088
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.0475 0.0537
Onchocerca volvulus 0.0074 0.0182 0.0192
Loa Loa (eye worm) acyl carrier protein 0.0545 0.2312 0.2614
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.012 0.0391 0.0271
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.029 0.1158 0.1272
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0784 0.3391 0.4183
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.012 0.0391 0.0391
Schistosoma mansoni [ACP] S-malonyltransferase 0.0075 0.0188 0.0942
Entamoeba histolytica acyl-CoA synthetase, putative 0.012 0.0391 1
Echinococcus granulosus acyl carrier protein mitochondrial 0.012 0.0391 0.1927
Onchocerca volvulus 0.1108 0.4853 0.5107
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0372 0.1532 0.1759
Mycobacterium ulcerans polyketide synthase Pks13 0.1772 0.7853 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0599 0.2556 0.4482
Mycobacterium ulcerans polyketide synthase MbtD 0.0365 0.1496 0.1713
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.017 0.0617 0.4269
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.012 0.0391 0.0271
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0074 0.0182 0.0876
Brugia malayi AMP-binding enzyme family protein 0.1108 0.4853 0.4853
Mycobacterium ulcerans acyl carrier protein 0.012 0.0391 0.0271
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1259 0.5538 0.6981
Schistosoma mansoni alcohol dehydrogenase 0.0074 0.0182 0.0915
Entamoeba histolytica acyl-CoA synthetase, putative 0.012 0.0391 1
Brugia malayi Alcohol dehydrogenase class III 0.0074 0.0182 0.0182
Plasmodium vivax acyl carrier protein, putative 0.012 0.0391 0.2016
Loa Loa (eye worm) hypothetical protein 0.0664 0.285 0.3222
Loa Loa (eye worm) hypothetical protein 0.0074 0.0182 0.0206
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0298 0.1194 0.5978
Giardia lamblia Methyltransferase like 2 0.0357 0.1463 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0479 0.2015 0.2389
Mycobacterium leprae Polyketide synthase Pks13 0.1772 0.7853 1
Plasmodium vivax hypothetical protein, conserved 0.017 0.0617 0.4269
Onchocerca volvulus Fatty acid synthase homolog 0.2137 0.9503 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0074 0.0182 0.0182
Mycobacterium tuberculosis Meromycolate extension acyl carrier protein AcpM 0.012 0.0391 0.0271
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.012 0.0391 0.2059
Schistosoma mansoni cpg binding protein 0.0035 0.0009 0.0043
Mycobacterium ulcerans Type I modular polyketide synthase 0.1186 0.5205 0.6547
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.012 0.0391 0.0271
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0988 0.4312 0.5384
Schistosoma mansoni [ACP] S-malonyltransferase 0.0075 0.0188 0.0942
Mycobacterium tuberculosis Hypothetical protein 0.0357 0.1463 0.1669
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0298 0.1194 1
Mycobacterium ulcerans polyketide synthase 0.1259 0.5538 0.6981
Echinococcus multilocularis Malonyl coenzyme A acyl carrier protein transacylase 0.0075 0.0188 0.0903
Schistosoma mansoni [ACP] S-malonyltransferase 0.0075 0.0188 0.0942
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1259 0.5538 0.6981
Echinococcus granulosus Malonyl coenzyme A acyl carrier protein transacylase 0.0075 0.0188 0.0903
Mycobacterium ulcerans polyketide synthase 0.1186 0.5205 0.6547
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0298 0.1194 1
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.012 0.0391 0.0271
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.012 0.0391 0.0271
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0182 0.0671 0.0637
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1186 0.5205 0.6547
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0298 0.1194 0.1319
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0298 0.1194 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.012 0.0391 0.0271
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0182 0.0671 0.0637
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0954 0.4158 0.5183
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0674 0.2894 0.3535
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1259 0.5538 0.6981
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0784 0.3391 0.4183
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 0.012 0.0391 0.0271
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0074 0.0182 0.0206
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.012 0.0391 0.0271
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.0475 0.0537
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.012 0.0391 0.1927
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1186 0.5205 0.6547
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1259 0.5538 0.6981
Toxoplasma gondii acyl transferase domain-containing protein 0.0075 0.0188 0.0098
Mycobacterium ulcerans Type I modular polyketide synthase 0.1186 0.5205 0.6547
Loa Loa (eye worm) hypothetical protein 0.1992 0.8846 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1186 0.5205 0.5205
Schistosoma mansoni hypothetical protein 0.012 0.0391 0.1961
Brugia malayi AMP-binding enzyme family protein 0.0365 0.1496 0.1496
Schistosoma mansoni acyl carrier protein 0.012 0.0391 0.1961
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0769 0.3324 0.5903

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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