Detailed information for compound 1541449

Basic information

Technical information
  • TDR Targets ID: 1541449
  • Name: N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-4-o xo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ac etamide
  • MW: 375.465 | Formula: C17H17N3O3S2
  • H donors: 2 H acceptors: 4 LogP: 3.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CSc1nc(O)c2c(n1)scc2C)C
  • InChi: 1S/C17H17N3O3S2/c1-9-4-5-12(23-3)11(6-9)18-13(21)8-25-17-19-15(22)14-10(2)7-24-16(14)20-17/h4-7H,8H2,1-3H3,(H,18,21)(H,19,20,22)
  • InChiKey: DJHIAAOTCPCYME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-methoxy-5-methyl-phenyl)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
  • N-(2-methoxy-5-methylphenyl)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)thio]acetamide
  • 2-[(4-keto-5-methyl-3H-thieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-methoxy-5-methyl-phenyl)acetamide
  • N-(2-methoxy-5-methyl-phenyl)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanamide
  • STK232413
  • ZINC04810561

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0206 0.166
Toxoplasma gondii acyl carrier protein ACP 0.0065 0.0392 0.0708
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0025 0.0056 0.0465
Loa Loa (eye worm) acetyltransferase 0.0146 0.1057 0.1195
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0163 0.1195 0.1319
Plasmodium vivax hypothetical protein, conserved 0.0093 0.0619 0.514
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0009 0.0076
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0688 0.5538 0.7048
Mycobacterium tuberculosis Probable oxidoreductase 0.004 0.0184 0.0223
Mycobacterium tuberculosis Probable alcohol dehydrogenase AdhA 0.004 0.0184 0.0223
Mycobacterium ulcerans polyketide synthase Pks13 0.0968 0.7854 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.1383 0.1563
Leishmania major zinc binding dehydrogenase-like protein 0.004 0.0184 0.1256
Mycobacterium tuberculosis Meromycolate extension acyl carrier protein AcpM 0.0065 0.0392 0.0488
Loa Loa (eye worm) hypothetical protein 0.0363 0.2851 0.3223
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.004 0.0184 0.1539
Mycobacterium ulcerans acyl carrier protein 0.0065 0.0392 0.0271
Mycobacterium tuberculosis Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin) 0.004 0.0184 0.0223
Mycobacterium ulcerans Type I modular polyketide synthase 0.0648 0.5206 0.6547
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0206 0.0763
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 0.1383 0.1286
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.004 0.0184 0.1256
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0648 0.5206 0.6624
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0688 0.5538 0.6981
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.1057 0.3918
Leishmania major hypothetical protein, conserved 0.0041 0.0189 0.1293
Giardia lamblia Methyltransferase like 2 0.0195 0.1464 1
Toxoplasma gondii acyl transferase domain-containing protein 0.0041 0.0189 0.0342
Leishmania major acyl carrier protein, putative 0.0065 0.0392 0.2678
Loa Loa (eye worm) hypothetical protein 0.1088 0.8846 1
Trypanosoma cruzi acyl transferase-like protein 0.0041 0.0189 0.1584
Loa Loa (eye worm) alcohol dehydrogenase class III 0.004 0.0184 0.0208
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0206 0.1406
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0 0.0002
Schistosoma mansoni [ACP] S-malonyltransferase 0.0041 0.0189 0.0701
Brugia malayi ADP-specific Phosphofructokinase/Glucokinase conserved region family protein 0.0041 0.0189 0.0189
Brugia malayi isocitrate dehydrogenase 0.0019 0.0009 0.0009
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.0065 0.0392 0.3281
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0203 0.1533 0.1759
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0163 0.1195 0.2158
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0009 0.0034
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0163 0.1195 1
Loa Loa (eye worm) fatty acid synthase 0.0639 0.5134 0.5804
Wolbachia endosymbiont of Brugia malayi acyl carrier protein 0.0065 0.0392 0.2059
Treponema pallidum acyl carrier protein 0.0065 0.0392 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.054 0.4313 0.5487
Onchocerca volvulus 0.0605 0.4854 0.5011
Chlamydia trachomatis acyl carrier protein 0.0065 0.0392 0.2016
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0099 0.0673 0.0846
Trichomonas vaginalis alcohol dehydrogenase, putative 0.004 0.0184 0.1256
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0176 0.1204
Mycobacterium ulcerans polyketide synthase MbtC 0.0163 0.1195 0.1319
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0009 0.0076
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0065 0.0392 0.0271
Mycobacterium ulcerans polyketide synthase MbtD 0.0199 0.1498 0.1713
Brugia malayi Methyltransferase-like protein 4 0.0195 0.1464 0.1464
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0093 0.0619 0.514
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0.0163 0.1114
Mycobacterium ulcerans malonyl CoA-acyl carrier protein transacylase FabD 0.0041 0.0189 0.0007
Plasmodium vivax acyl carrier protein, putative 0.0065 0.0392 0.323
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0605 0.4854 0.6176
Echinococcus multilocularis Malonyl coenzyme A acyl carrier protein transacylase 0.0041 0.0189 0.0701
Mycobacterium tuberculosis Probable NADP-dependent alcohol dehydrogenase AdhC 0.004 0.0184 0.0223
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0025 0.0056 0.0056
Plasmodium vivax malonyl CoA-acyl carrier protein transacylase precursor, putative 0.0041 0.0189 0.152
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0163 0.1114
Loa Loa (eye worm) hypothetical protein 0.004 0.0184 0.0208
Mycobacterium ulcerans Type I modular polyketide synthase 0.0648 0.5206 0.6547
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0163 0.1114
Onchocerca volvulus Fatty acid synthase homolog 0.1168 0.9503 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0163 0.1114
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.004 0.0184 0.1539
Mycobacterium ulcerans acyl carrier protein 0.0065 0.0392 0.0271
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0648 0.5206 0.6624
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0163 0.0163
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0099 0.0673 0.0846
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.004 0.0184 0.0682
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0065 0.0392 0.0488
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0065 0.0392 0.0488
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0163 0.0605
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0163 0.1365
Leishmania major nuclear receptor binding factor-like protein 0.004 0.0184 0.1256
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0009 0.0062
Entamoeba histolytica acyl-CoA synthetase, putative 0.0065 0.0392 1
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0099 0.0673 0.0846
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0065 0.0392 0.3281
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0628 0.5042 0.6415
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0648 0.5206 0.6547
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.004 0.0184 0.0332
Trypanosoma brucei acyl transferase-like protein 0.0041 0.0189 0.1584
Brugia malayi Alcohol dehydrogenase class III 0.004 0.0184 0.0184
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0163 0.1195 0.1319
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0009 0.0034
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0065 0.0392 0.0271
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0163 0.0605
Trypanosoma cruzi acyl transferase-like protein, putative 0.0041 0.0189 0.1584
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0844 0.0955
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0688 0.5538 0.6981
Echinococcus multilocularis AMP dependent ligase 0.0065 0.0392 0.1453
Trypanosoma cruzi oxidoreductase, putative 0.004 0.0184 0.1539
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.042 0.3325 0.6003
Mycobacterium ulcerans fatty-acid-CoA ligase FadD9 0.0065 0.0392 0.0271
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0206 0.1406
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0009 0.0076
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0009 0.0076
Schistosoma mansoni hypothetical protein 0.0344 0.2698 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0648 0.5206 0.6547
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0968 0.7854 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0203 0.1533 0.1759
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.004 0.0184 0.1539
Loa Loa (eye worm) hypothetical protein 0.004 0.0184 0.0208
Brugia malayi N-terminal motif family protein 0.0185 0.1383 0.1383
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0688 0.5538 0.6981
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0163 0.1195 0.1351
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0163 0.0605
Mycobacterium tuberculosis Probable acyl carrier protein AcpA (ACP) 0.0065 0.0392 0.0488
Trichomonas vaginalis alcohol dehydrogenase, putative 0.004 0.0184 0.1256
Echinococcus granulosus geminin 0.0344 0.2698 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0025 0.0056 0.0206
Schistosoma mansoni hypothetical protein 0.0065 0.0392 0.1453
Mycobacterium ulcerans polyketide synthase Pks9 0.0428 0.3392 0.4183
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.004 0.0184 0.0184
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0206 0.0372
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0009 0.0009
Mycobacterium ulcerans polyketide synthase 0.0648 0.5206 0.6547
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0056 0.0379
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0065 0.0392 0.0443
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0628 0.5042 0.6415
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0009 0.0034
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0368 0.2895 0.3679
Leishmania major quinone oxidoreductase, putative 0.004 0.0184 0.1256
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0968 0.7854 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.004 0.0184 0.469
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0163 0.1195 1
Entamoeba histolytica hypothetical protein 0.0025 0.0056 0.1416
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0163 0.1195 1
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.1057 0.1057
Toxoplasma gondii FATC domain-containing protein 0.0025 0.0056 0.01
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0521 0.4159 0.5183
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0199 0.1498 0.1897
Onchocerca volvulus 0.0065 0.0392 0.0223
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0163 0.1195 1
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0099 0.0673 0.0637
Leishmania major oxidoreductase, putative 0.004 0.0184 0.1256
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0038 0.0163 0.416
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0163 0.0605
Mycobacterium leprae conserved hypothetical protein 0.0065 0.0392 0.0271
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.053 0.423 0.5381
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.1057 0.3918
Brugia malayi AMP-binding enzyme family protein 0.0605 0.4854 0.4854
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.004 0.0184 0.0223
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0206 0.0372
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0009 0.0016
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0163 0.1365
Brugia malayi AMP-binding enzyme family protein 0.0199 0.1498 0.1498
Wolbachia endosymbiont of Brugia malayi ACP S-malonyltransferase 0.0041 0.0189 0.0053
Schistosoma mansoni [ACP] S-malonyltransferase 0.0041 0.0189 0.0701
Mycobacterium tuberculosis Conserved hypothetical protein 0.0065 0.0392 0.0488
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0163 0.1195 1
Leishmania major d-xylulose reductase, putative 0.004 0.0184 0.1256
Trypanosoma cruzi oxidoreductase, putative 0.004 0.0184 0.1539
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0605 0.4854 0.5487
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0163 0.1114
Plasmodium falciparum malonyl CoA-acyl carrier protein transacylase 0.0041 0.0189 0.152
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0025 0.0056 0.0465
Echinococcus granulosus serine protein kinase ATM 0.0025 0.0056 0.0206
Plasmodium falciparum acyl carrier protein 0.0065 0.0392 0.323
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0163 0.1195 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0163 0.0605
Mycobacterium tuberculosis Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein) 0.004 0.0184 0.0223
Schistosoma mansoni hypothetical protein 0.0344 0.2698 1
Schistosoma mansoni alcohol dehydrogenase 0.004 0.0184 0.0682
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0648 0.5206 0.6547
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0176 0.4498
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0099 0.0673 0.0846
Loa Loa (eye worm) hypothetical protein 0.0099 0.0673 0.076
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0327 0.2557 0.4618
Mycobacterium ulcerans non-ribosomal peptide synthetase 0.0065 0.0392 0.0271
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0163 0.1365
Schistosoma mansoni methyltransferase-related 0.0195 0.1464 0.5427
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0521 0.4159 0.5183
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0009 0.0034
Toxoplasma gondii type I fatty acid synthase, putative 0.0688 0.5538 1
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0009 0.0016
Schistosoma mansoni [ACP] S-malonyltransferase 0.0041 0.0189 0.0701
Echinococcus multilocularis serine protein kinase ATM 0.0025 0.0056 0.0206
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0223 0.1692 0.2145
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0065 0.0392 0.0392
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0065 0.0392 0.0488
Mycobacterium leprae Polyketide synthase Pks13 0.0968 0.7854 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0648 0.5206 0.6624
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0521 0.4159 0.5183
Brugia malayi Phosphopantetheine attachment site family protein 0.0065 0.0392 0.0392
Leishmania major oxidoreductase-like protein 0.004 0.0184 0.1256
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0688 0.5538 0.6981
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.004 0.0184 0.1539
Mycobacterium tuberculosis S-nitrosomycothiol reductase MscR 0.004 0.0184 0.0223
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0065 0.0392 0.0488
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0065 0.0392 0.0488
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0163 0.0605
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.004 0.0184 0.0184
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0203 0.1533 0.1943
Mycobacterium tuberculosis Possible dehydrogenase 0.004 0.0184 0.0223
Toxoplasma gondii quinone oxidoreductase, putative 0.004 0.0184 0.0332
Loa Loa (eye worm) acyl carrier protein 0.0065 0.0392 0.0443
Mycobacterium ulcerans acyl-CoA synthetase 0.0065 0.0392 0.0271
Mycobacterium tuberculosis Conserved protein 0.0195 0.1464 0.1855
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0163 0.1195 0.443
Brugia malayi MH2 domain containing protein 0.012 0.0844 0.0844
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.004 0.0184 0.469
Schistosoma mansoni acyl carrier protein 0.0065 0.0392 0.1453
Mycobacterium tuberculosis Possible dehydrogenase 0.004 0.0184 0.0223
Mycobacterium ulcerans thioesterase 0.054 0.4313 0.5384
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0428 0.3392 0.4183
Trypanosoma brucei oxidoreductase, putative 0.004 0.0184 0.1539
Entamoeba histolytica acyl-CoA synthetase, putative 0.0065 0.0392 1
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0065 0.0392 0.0271
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0027 0.0225
Trypanosoma brucei oxidoreductase, putative 0.004 0.0184 0.1539
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.0065 0.0392 0.0223
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.054 0.4313 0.5384
Echinococcus granulosus Malonyl coenzyme A acyl carrier protein transacylase 0.0041 0.0189 0.0701
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0176 0.1411
Mycobacterium leprae Probable polyketide synthase Pks1 0.0688 0.5538 0.6981
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0163 0.1195 0.1195
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0428 0.3392 0.4183
Mycobacterium tuberculosis Hypothetical protein 0.0195 0.1464 0.1855
Loa Loa (eye worm) hypothetical protein 0.004 0.0184 0.0208
Mycobacterium tuberculosis Acyl carrier protein (ACP) MbtL 0.0065 0.0392 0.0488
Trypanosoma cruzi nuclear receptor binding factor, putative 0.004 0.0184 0.1539
Onchocerca volvulus 0.1127 0.9171 0.9643
Mycobacterium tuberculosis Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin) 0.004 0.0184 0.0223
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0262 0.2017 0.2559
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0163 0.1195 0.443
Trypanosoma cruzi oxidoreductase, putative 0.004 0.0184 0.1539
Mycobacterium ulcerans thioesterase TesA 0.054 0.4313 0.5384
Trichomonas vaginalis conserved hypothetical protein 0.0195 0.1464 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0648 0.5206 0.5206
Echinococcus granulosus NADH dehydrogenase 0.0065 0.0392 0.1453
Loa Loa (eye worm) hypothetical protein 0.0099 0.0673 0.076
Trichomonas vaginalis alcohol dehydrogenase, putative 0.004 0.0184 0.1256
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0688 0.5538 0.7048
Echinococcus multilocularis NADH dehydrogenase 0.0065 0.0392 0.1453
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0065 0.0392 0.0271
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0009 0.001
Loa Loa (eye worm) hypothetical protein 0.0038 0.0163 0.0184
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.004 0.0184 0.0682
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.004 0.0184 0.0184
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.004 0.0184 0.469
Mycobacterium ulcerans Type I modular polyketide synthase 0.0648 0.5206 0.6547
Loa Loa (eye worm) hypothetical protein 0.004 0.0184 0.0208
Mycobacterium ulcerans hypothetical protein 0.0065 0.0392 0.0271
Mycobacterium tuberculosis Probable alcohol dehydrogenase Adh 0.004 0.0184 0.0223
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0009 0.0034
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0158 0.116 0.1467
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0688 0.5538 0.7048
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0065 0.0392 0.0392
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0065 0.0392 0.0271
Trypanosoma cruzi nuclear receptor binding factor, putative 0.004 0.0184 0.1539
Loa Loa (eye worm) hypothetical protein 0.0021 0.0027 0.003
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0009 0.0034
Mycobacterium ulcerans polyketide synthase 0.0688 0.5538 0.6981
Toxoplasma gondii type I fatty acid synthase, putative 0.0461 0.3663 0.6613
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.1023 0.3792
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0163 0.1195 0.8163
Schistosoma mansoni zinc binding dehydrogenase 0.004 0.0184 0.0682
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0465 0.3698 0.4702
Leishmania major hypothetical protein, conserved 0.0195 0.1464 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0163 0.0605
Trypanosoma brucei Trans-2-enoyl-ACP reductase 2, putative 0.004 0.0184 0.1539
Echinococcus multilocularis geminin 0.0344 0.2698 1
Loa Loa (eye worm) acyl carrier protein 0.0298 0.2313 0.2615
Loa Loa (eye worm) hypothetical protein 0.0041 0.0189 0.0214
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0065 0.0392 0.0271
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0163 0.1195 0.443
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0 0.0002
Echinococcus granulosus AMP dependent ligase 0.0065 0.0392 0.1453
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0163 0.0605
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0009 0.0034
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0163 0.1195 1
Echinococcus granulosus acyl carrier protein mitochondrial 0.0065 0.0392 0.1453
Leishmania major zinc-binding dehydrogenase-like protein 0.004 0.0184 0.1256
Toxoplasma gondii type I fatty acid synthase 0.0099 0.0673 0.1214
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0065 0.0392 0.1453
Mycobacterium tuberculosis Possible oxidoreductase FadB5 0.004 0.0184 0.0223
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0844 0.0955

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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