Detailed information for compound 1198480

Basic information

Technical information
  • TDR Targets ID: 1198480
  • Name: 2-amino-1-dimethylamino-4-(3-methylthiophen-2 -yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carb onitrile
  • MW: 328.432 | Formula: C17H20N4OS
  • H donors: 1 H acceptors: 2 LogP: 2.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1=C(N)N(N(C)C)C2=C(C1c1sccc1C)C(=O)CCC2
  • InChi: 1S/C17H20N4OS/c1-10-7-8-23-16(10)14-11(9-18)17(19)21(20(2)3)12-5-4-6-13(22)15(12)14/h7-8,14H,4-6,19H2,1-3H3
  • InChiKey: UATOIQQAKKKGEC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-1-dimethylamino-4-(3-methyl-2-thienyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
  • 2-amino-1-dimethylamino-5-keto-4-(3-methyl-2-thienyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
  • A3284/0139757
  • 2-amino-1-(dimethylamino)-4-(3-methylthien-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
  • MLS000728869
  • SMR000307147

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0032 0.0062
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0028 0.0053
Echinococcus multilocularis tumor protein p63 0.0371 0.0461 0.1174
Schistosoma mansoni c4b-binding protein beta chain 0.0037 0.002 0.0019
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0006 0.0016
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0006 0.0016
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0076 0.007 0.007
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0076 0.007 0.0131
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0218 0.0259 0.0259
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0027 0.0071
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0133 0.0146 0.0363
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Chlamydia trachomatis replicative DNA helicase 0.1283 0.1665 1
Trypanosoma brucei glucosidase, putative 0.0044 0.0028 0.0021
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0113 0.012 0.0294
Onchocerca volvulus 0.0037 0.002 0.0052
Trypanosoma brucei trypanothione reductase 0.0218 0.0259 0.062
Loa Loa (eye worm) hypothetical protein 0.0113 0.012 0.0294
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.023 0.0577
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.007 0.0131
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0131
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0024 0.0003 0.0007
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.295 0.3865 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0024 0.0003 0.0007
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0006 0.0006
Brugia malayi glutathione reductase 0.0218 0.0259 0.0654
Echinococcus multilocularis chromobox protein 1 0.0077 0.0072 0.0166
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0076 0.007 0.0409
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0028 0.0053
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0028 0.0057
Brugia malayi thymidylate synthase 0.295 0.3865 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0076 0.007 0.0182
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Echinococcus granulosus microtubule associated protein 2 0.2295 0.3 0.7759
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.295 0.3865 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0027 0.0055
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Schistosoma mansoni chromobox protein 0.0077 0.0072 0.0152
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0076 0.007 0.0182
Trypanosoma cruzi trypanothione reductase, putative 0.0218 0.0259 0.062
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0028 0.0097
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0076 0.007 0.007
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0076 0.0177
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0028 0.0097
Mycobacterium ulcerans aldehyde dehydrogenase 0.0133 0.0146 0.0379
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.023 0.0577
Brugia malayi pregnancy-associated plasma protein-A 0.0037 0.002 0.0036
Loa Loa (eye worm) hypothetical protein 0.0117 0.0125 0.0309
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.0076 0.0181
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.0437 1
Onchocerca volvulus 0.0037 0.002 0.0052
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.0076 0.0181
Onchocerca volvulus 0.0037 0.002 0.0052
Loa Loa (eye worm) MH2 domain-containing protein 0.0266 0.0322 0.0818
Loa Loa (eye worm) hypothetical protein 0.0082 0.0079 0.019
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0006 0.0016
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Echinococcus multilocularis integrin alpha ps 0.0067 0.0059 0.0133
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0076 0.007 0.0182
Onchocerca volvulus 0.0037 0.002 0.0052
Mycobacterium leprae Conserved hypothetical protein 0.2396 0.3134 0.8109
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0198 0.0513
Schistosoma mansoni alpha glucosidase 0.0044 0.0028 0.004
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0076 0.007 0.0131
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0032 0.0082
Echinococcus granulosus geminin 0.0205 0.0241 0.0604
Brugia malayi MH2 domain containing protein 0.0266 0.0322 0.0818
Loa Loa (eye worm) thymidylate synthase 0.295 0.3865 1
Onchocerca volvulus 0.0037 0.002 0.0052
Toxoplasma gondii thioredoxin reductase 0.0218 0.0259 0.0652
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0028 0.0097
Schistosoma mansoni aldehyde dehydrogenase 0.0133 0.0146 0.0346
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.023 0.0581
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.0437 0.2611
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0102 0.0105 0.0105
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0076 0.0177
Brugia malayi hypothetical protein 0.1403 0.1823 0.4709
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0131
Echinococcus granulosus thymidylate synthase 0.295 0.3865 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0028 0.0057
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Schistosoma mansoni integrin alpha-ps 0.0035 0.0017 0.0009
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0006 0.0006
Trichomonas vaginalis mercuric reductase, putative 0.0076 0.007 0.0329
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0028 0.0097
Mycobacterium tuberculosis Hypothetical protein 0.1403 0.1823 0.1823
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0056 0.0044 0.0098
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0032 0.0115
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0024 0.0003 0.0007
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0167
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0167
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0076 0.007 0.0131
Mycobacterium ulcerans thymidylate synthase 0.295 0.3865 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0133 0.0146 0.036
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0028 0.0021
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0006 0.0016
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0006 0.0016
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.295 0.3865 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Schistosoma mansoni hypothetical protein 0.0205 0.0241 0.0591
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0184 0.0214 0.0554
Mycobacterium leprae RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN]. 0.0122 0.0132 0.034
Onchocerca volvulus 0.0037 0.002 0.0052
Toxoplasma gondii rhoptry neck protein RON9 0.0037 0.002 0.0034
Plasmodium falciparum thioredoxin reductase 0.0076 0.007 0.0131
Plasmodium vivax thioredoxin reductase, putative 0.0218 0.0259 0.062
Echinococcus granulosus thioredoxin glutathione reductase 0.0218 0.0259 0.0651
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0198 0.0513
Trichomonas vaginalis chromobox protein, putative 0.0077 0.0072 0.0336
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0082 0.0079 0.0079
Mycobacterium ulcerans aldehyde dehydrogenase 0.0133 0.0146 0.0379
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0024 0.0003 0.0007
Echinococcus multilocularis integrin alpha 3 0.0114 0.0122 0.0296
Brugia malayi chromobox protein homolog 3 0.0043 0.0027 0.0055
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0076 0.0145
Echinococcus granulosus integrin alpha 3 0.0114 0.0122 0.0296
Onchocerca volvulus 0.0037 0.002 0.0052
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0076 0.007 0.0163
Echinococcus granulosus integrin alpha ps 0.0032 0.0013 0.0014
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0076 0.007 0.0131
Toxoplasma gondii NADPH-glutathione reductase 0.0076 0.007 0.0164
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0101 0.0103 0.0621
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0133 0.0146 0.036
Wolbachia endosymbiont of Brugia malayi recombinase A 0.0122 0.0132 0.079
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0032 0.0115
Echinococcus multilocularis thymidylate synthase 0.295 0.3865 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0028 0.0514
Loa Loa (eye worm) glutathione reductase 0.0218 0.0259 0.0654
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0028 0.0057
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0131
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.023 0.0581
Brugia malayi Sushi domain 0.0037 0.002 0.0036
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.295 0.3865 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0076 0.007 0.0164
Trichomonas vaginalis conserved hypothetical protein 0.1403 0.1823 1
Echinococcus multilocularis C type lectin domian containing protein 0.0037 0.002 0.0032
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.295 0.3865 1
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.1283 0.1665 0.4307
Treponema pallidum penicillin-binding protein (pbp-2) 0.0184 0.0214 0.1272
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0028 0.0097
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0076 0.007 0.0131
Mycobacterium ulcerans aldehyde dehydrogenase 0.0133 0.0146 0.0379
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.295 0.3865 0.3865
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0076 0.007 0.0131
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.0072 0.017
Treponema pallidum NADH oxidase 0.0076 0.007 0.0409
Schistosoma mansoni hypothetical protein 0.0205 0.0241 0.0591
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0131
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0032 0.0062
Echinococcus granulosus integrin alpha ps 0.0067 0.0059 0.0133
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0076 0.007 0.0149
Echinococcus multilocularis integrin alpha ps 0.0067 0.0059 0.0133
Schistosoma mansoni alpha-glucosidase 0.0169 0.0194 0.047
Mycobacterium ulcerans hypothetical protein 0.0027 0.0006 0.0016
Echinococcus multilocularis thioredoxin glutathione reductase 0.0218 0.0259 0.0651
Schistosoma mansoni alpha-glucosidase 0.0169 0.0194 0.047
Echinococcus granulosus chromobox protein 1 0.0077 0.0072 0.0166
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0024 0.0003 0.0007
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0076 0.0163
Trichomonas vaginalis chromobox protein, putative 0.0077 0.0072 0.0336
Mycobacterium ulcerans replicative DNA helicase DnaB 0.1283 0.1665 0.4307
Brugia malayi GCC2 and GCC3 family protein 0.0037 0.002 0.0036
Onchocerca volvulus 0.0037 0.002 0.0052
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0101 0.0103 0.0268
Loa Loa (eye worm) twinkle helicase 0.0367 0.0455 0.1162
Echinococcus multilocularis chromobox protein 1 0.0077 0.0072 0.0166
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0024 0.0003 0.0003
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0198 0.0198
Trichomonas vaginalis glutathione reductase, putative 0.0076 0.007 0.0329
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.023 0.0577
Plasmodium falciparum thioredoxin reductase 0.0218 0.0259 0.062
Onchocerca volvulus 0.0037 0.002 0.0052
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0101 0.0103 0.0268
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0131
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0076 0.162
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0076 0.007 0.0423
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.0437 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0006 0.0016
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Loa Loa (eye worm) hypothetical protein 0.0034 0.0015 0.0023
Treponema pallidum replicative DNA helicase (dnaB) 0.1283 0.1665 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0042 0.0094
Schistosoma mansoni integrin alpha-ps 0.0067 0.0059 0.0119
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0076 0.0145
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. 0.6436 0.8467 0.8467
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0028 0.0514
Echinococcus granulosus C type lectin domian containing protein 0.0037 0.002 0.0032
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Echinococcus multilocularis microtubule associated protein 2 0.2295 0.3 0.7759
Schistosoma mansoni chromobox protein 0.0077 0.0072 0.0152
Onchocerca volvulus 0.0054 0.0042 0.011
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0102 0.0105 0.0272
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0037 0.002 0.0036
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0076 0.007 0.007
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0027 0.0091
Echinococcus multilocularis c4b binding protein beta chain 0.0037 0.002 0.0032
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0024 0.0003 0.0015
Echinococcus granulosus tumor protein p63 0.0371 0.0461 0.1174
Echinococcus granulosus chromobox protein 1 0.0077 0.0072 0.0166
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0102 0.0105 0.0272
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0076 0.0145
Schistosoma mansoni microtubule-associated protein tau 0.2295 0.3 0.7756
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0028 0.0055
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0028 0.0097
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0076 0.007 0.0182
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0006 0.0016
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0133 0.0146 0.0146
Toxoplasma gondii rhoptry neck protein RON1 0.0037 0.002 0.0034
Mycobacterium tuberculosis Probable oxidoreductase 0.0076 0.007 0.007
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.007 0.0131
Onchocerca volvulus 0.295 0.3865 1
Chlamydia trachomatis recombinase RecA 0.0122 0.0132 0.0776
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0056 0.0044 0.0098
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0028 0.0097
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0076 0.007 0.0167
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0076 0.007 0.0167
Loa Loa (eye worm) integrin alpha pat-2 0.023 0.0274 0.0695
Brugia malayi Thioredoxin reductase 0.0218 0.0259 0.0654
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0006 0.0016
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.295 0.3865 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1403 0.1823 0.469
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0028 0.0097
Plasmodium vivax glutathione reductase, putative 0.0218 0.0259 0.062
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.295 0.3865 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0184 0.0214 0.0554
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0042 0.0076
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Brugia malayi Integrin alpha pat-2 precursor 0.0149 0.0168 0.0419
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0076 0.007 0.0131
Loa Loa (eye worm) hypothetical protein 0.0042 0.0026 0.0051
Leishmania major trypanothione reductase 0.0218 0.0259 0.0654
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0028 0.0097
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.0076 0.0181
Loa Loa (eye worm) transcription factor SMAD2 0.0266 0.0322 0.0818
Echinococcus multilocularis integrin alpha ps 0.0032 0.0013 0.0014
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0076 0.007 0.0163
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0006 0.0016
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.1283 0.1665 1
Onchocerca volvulus 0.0034 0.0015 0.0039
Schistosoma mansoni Replicative DNA helicase 0.1283 0.1665 0.4288
Brugia malayi Heterochromatin protein 1 0.0077 0.0072 0.017
Loa Loa (eye worm) thioredoxin reductase 0.0218 0.0259 0.0654
Toxoplasma gondii aldehyde dehydrogenase 0.0133 0.0146 0.0361
Onchocerca volvulus 0.0037 0.002 0.0052
Leishmania major dihydrofolate reductase-thymidylate synthase 0.295 0.3865 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0027 0.0091
Schistosoma mansoni integrin alpha 0.0149 0.0168 0.0402
Loa Loa (eye worm) hypothetical protein 0.0032 0.0013 0.0018
Echinococcus multilocularis geminin 0.0205 0.0241 0.0604
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Onchocerca volvulus 0.0027 0.0006 0.0016
Mycobacterium ulcerans recombinase A 0.0122 0.0132 0.034
Schistosoma mansoni aldehyde dehydrogenase 0.0133 0.0146 0.0346
Onchocerca volvulus 0.0114 0.0121 0.0313
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0076 0.007 0.0131
Echinococcus granulosus c4b binding protein beta chain 0.0037 0.002 0.0032
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0028 0.0021
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0437 0.235
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0076 0.007 0.0131
Loa Loa (eye worm) hypothetical protein 0.0037 0.002 0.0036
Brugia malayi hypothetical protein 0.0037 0.002 0.0036
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.0437 1
Treponema pallidum recombinase A 0.0122 0.0132 0.0776
Loa Loa (eye worm) hypothetical protein 0.0035 0.0017 0.0027
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0076 0.007 0.0131
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0024 0.0003 0.0003
Plasmodium falciparum glutathione reductase 0.0076 0.007 0.0131
Plasmodium falciparum glutathione reductase 0.0218 0.0259 0.062
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0076 0.007 0.0423
Trichomonas vaginalis conserved hypothetical protein 0.0184 0.0214 0.1121
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0076 0.007 0.0167

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0708 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 19.9054 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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