Detailed information for compound 716196

Basic information

Technical information
  • TDR Targets ID: 716196
  • Name: ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3- methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H- pyrimidine-5-carboxylate
  • MW: 454.901 | Formula: C21H27ClN2O7
  • H donors: 2 H acceptors: 3 LogP: 3.03 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)COc1c(OC)cc(cc1C1NC(=O)NC(=C1C(=O)OCC)CCC)Cl
  • InChi: 1S/C21H27ClN2O7/c1-5-8-14-17(20(26)30-7-3)18(24-21(27)23-14)13-9-12(22)10-15(28-4)19(13)31-11-16(25)29-6-2/h9-10,18H,5-8,11H2,1-4H3,(H2,23,24,27)
  • InChiKey: COCGXMBPVZNODQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[5-chloro-2-(2-ethoxy-2-oxo-ethoxy)-3-methoxy-phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
  • 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • 4-[5-chloro-2-(2-ethoxy-2-keto-ethoxy)-3-methoxy-phenyl]-2-keto-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • MLS000052581
  • SMR000082109
  • ethyl 4-[5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0093 0.0447
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.088 0.0793
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0246 0.0171
Schistosoma mansoni microtubule-associated protein tau 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0265 0.055
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0595 0.0507
Schistosoma mansoni hypothetical protein 0.017 0.2074 0.2
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3608 0.3911
Entamoeba histolytica hypothetical protein 0.0043 0.0265 0.018
Onchocerca volvulus 0.0043 0.0265 0.0555
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.041 0.032
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.1688 0.161
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0265 0.0297
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0595 0.1236
Brugia malayi beta-lactamase family protein 0.0043 0.0265 0.055
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0501 0.1039
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0193 0.0118
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0362 0.4816 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0265 0.055
Echinococcus multilocularis carbonic anhydrase 0.017 0.2074 0.2
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0317 0.0722
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0265 0.0051
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0501 0.0272
Brugia malayi glutaminase DH11.1 0.027 0.3498 0.7263
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0265 0.0174
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0265 0.019
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.1018 0.095
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Loa Loa (eye worm) hypothetical protein 0.017 0.2074 0.4306
Toxoplasma gondii ABC1 family protein 0.0043 0.0265 0.1278
Leishmania major trypanothione reductase 0.0038 0.0186 0.0386
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0501 0.2414
Loa Loa (eye worm) acetyltransferase 0.0143 0.1688 0.3504
Echinococcus granulosus carbonic anhydrase II 0.0362 0.4816 0.4777
Trypanosoma brucei polo-like protein kinase 0.0099 0.1062 0.2205
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0317 0.0243
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0232 0.0481
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.041 0.0337
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0595 0.0507
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.017 0.2074 0.4306
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0317 0.0227
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0362 0.4816 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0265 0.009
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.1787 0.1756
Onchocerca volvulus 0.0149 0.1775 0.5415
Brugia malayi serine/threonine-protein kinase plk-2 0.0099 0.1062 0.2205
Echinococcus granulosus carbonic anhydrase 0.017 0.2074 0.2013
Treponema pallidum fructose-bisphosphate aldolase 0.0307 0.4031 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.017 0.2074 0.4306
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.2768 0.5747
Plasmodium vivax glutathione reductase, putative 0.0038 0.0186 0.0208
Toxoplasma gondii thioredoxin reductase 0.0038 0.0186 0.0897
Brugia malayi Pre-SET motif family protein 0.0031 0.0093 0.0192
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0246 0.1184
Trypanosoma brucei carbonic anhydrase-like protein 0.0362 0.4816 1
Echinococcus granulosus geminin 0.0178 0.2187 0.2128
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.088 0.0793
Entamoeba histolytica hypothetical protein 0.0043 0.0265 0.018
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.088 0.0793
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0595 0.1236
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0346 0.0266
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.1787 1
Schistosoma mansoni hypothetical protein 0.0286 0.3732 0.3674
Loa Loa (eye worm) hypothetical protein 0.017 0.2074 0.4306
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0317 0.0243
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0246 0.0275
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0651 0.8934 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0504 0.1046
Leishmania major hypothetical protein, conserved 0.0043 0.0265 0.055
Loa Loa (eye worm) hypothetical protein 0.0031 0.0093 0.0192
Plasmodium falciparum glutathione reductase 0.0038 0.0186 0.0208
Brugia malayi Thioredoxin reductase 0.0038 0.0186 0.0386
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.041 0.0852
Loa Loa (eye worm) glutaminase 2 0.027 0.3498 0.7263
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0595 0.0507
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Mycobacterium ulcerans glutaminase 0.027 0.3498 0.3729
Schistosoma mansoni eyes absent homolog 0.0087 0.0887 0.0802
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0265 0.009
Loa Loa (eye worm) hypothetical protein 0.0041 0.0232 0.0481
Onchocerca volvulus 0.0047 0.0317 0.0722
Schistosoma mansoni hypothetical protein 0.0178 0.2187 0.2114
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0193 0.0102
Brugia malayi mbt repeat family protein 0.0047 0.0317 0.0658
Loa Loa (eye worm) hypothetical protein 0.0149 0.1775 0.3685
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0362 0.4816 1
Brugia malayi hypothetical protein 0.0043 0.0265 0.0549
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0195 0.0219
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0651 0.8934 0.5
Giardia lamblia Kinase, PLK 0.0099 0.1062 0.226
Echinococcus multilocularis carbonic anhydrase 0.017 0.2074 0.2
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0099 0.1062 0.2205
Loa Loa (eye worm) hypothetical protein 0.017 0.2074 0.4306
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0501 0.0412
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0265 0.009
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0651 0.8934 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.017 0.2074 0.4306
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0265 0.0174
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 0.4031 1
Echinococcus granulosus carbonic anhydrase 0.017 0.2074 0.2013
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0317 0.0227
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Schistosoma mansoni kinase 0.005 0.0365 0.0275
Entamoeba histolytica hypothetical protein 0.0043 0.0265 0.018
Plasmodium falciparum carbonic anhydrase 0.017 0.2074 0.2322
Trichomonas vaginalis set domain proteins, putative 0.0249 0.3199 0.7804
Trypanosoma brucei trypanothione reductase 0.0038 0.0186 0.0386
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0595 0.0507
Loa Loa (eye worm) hypothetical protein 0.0043 0.0265 0.055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Schistosoma mansoni carbonic anhydrase-related 0.017 0.2074 0.2
Brugia malayi hypothetical protein 0.0149 0.1775 0.3685
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0501 0.0412
Entamoeba histolytica serine/threonine protein kinase, putative 0.0099 0.1062 0.226
Onchocerca volvulus 0.0043 0.0265 0.0555
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0099 0.1062 0.2205
Schistosoma mansoni carbonic anhydrase-related 0.017 0.2074 0.2
Brugia malayi mbt repeat family protein 0.0047 0.0317 0.0658
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0501 0.0412
Brugia malayi hypothetical protein 0.0087 0.0887 0.1841
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0186 0.2294 0.2222
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0265 0.0051
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0362 0.4816 0.4768
Trypanosoma cruzi polo-like protein kinase, putative 0.0099 0.1062 0.2205
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0317 0.0227
Echinococcus granulosus tar DNA binding protein 0.0067 0.0595 0.0523
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0651 0.8934 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.088 0.0793
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0265 0.0174
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0099 0.1062 0.0994
Loa Loa (eye worm) carbonic anhydrase 3 0.0362 0.4816 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0651 0.8934 1
Brugia malayi TAR-binding protein 0.0067 0.0595 0.1236
Echinococcus multilocularis carbonic anhydrase 0.017 0.2074 0.2
Schistosoma mansoni carbonic anhydrase-related 0.017 0.2074 0.2
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.1018 0.4944
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0501 0.0428
Brugia malayi beta-lactamase 0.0043 0.0265 0.055
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0265 0.055
Mycobacterium tuberculosis Conserved protein 0.0043 0.0265 0.009
Leishmania major carbonic anhydrase-like protein 0.0362 0.4816 1
Brugia malayi beta-lactamase family protein 0.0043 0.0265 0.055
Giardia lamblia Fructose-bisphosphate aldolase 0.0307 0.4031 1
Echinococcus multilocularis microtubule associated protein 2 0.0726 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0099 0.1062 0.0979
Trypanosoma cruzi polo-like protein kinase, putative 0.0099 0.1062 0.2205
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0362 0.4816 0.4768
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0317 0.0658
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0595 0.0507
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0265 0.055
Loa Loa (eye worm) hypothetical protein 0.006 0.0504 0.1046
Entamoeba histolytica hypothetical protein 0.0043 0.0265 0.018
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0265 0.055
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0504 0.1046
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.017 0.2074 0.4306
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.041 0.0337
Schistosoma mansoni hypothetical protein 0.0041 0.0232 0.014
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.1018 0.095
Loa Loa (eye worm) hypothetical protein 0.0087 0.0887 0.1841
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.088 0.0793
Mycobacterium tuberculosis Conserved protein 0.0043 0.0265 0.009
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.0851 0.171
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.041 0.032
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0265 0.019
Plasmodium vivax SET domain protein, putative 0.0031 0.0093 0.0104
Loa Loa (eye worm) hypothetical protein 0.0043 0.0265 0.055
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0651 0.8934 1
Echinococcus multilocularis carbonic anhydrase II 0.0362 0.4816 0.4768
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.017 0.2074 0.4306
Loa Loa (eye worm) hypothetical protein 0.0043 0.0265 0.055
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0265 0.009
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0651 0.8934 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0317 0.0227
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0265 0.009
Mycobacterium tuberculosis Probable reductase 0.0087 0.088 0.0793
Loa Loa (eye worm) hypothetical protein 0.0047 0.0317 0.0658
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.1688 0.161
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0246 0.1184
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0265 0.0051
Onchocerca volvulus 0.0249 0.3199 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0265 0.055
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0423 0.0349
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0186 0.0386
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0423 0.0333
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Brugia malayi glutathione reductase 0.0038 0.0186 0.0386
Schistosoma mansoni hypothetical protein 0.0043 0.0265 0.0174
Trichomonas vaginalis esterase, putative 0.0043 0.0265 0.0051
Loa Loa (eye worm) beta-lactamase 0.0043 0.0265 0.055
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.1631 0.1566
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0087 0.088 0.4039
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.1018 0.095
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0595 0.1236
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0346 0.0266
Plasmodium falciparum thioredoxin reductase 0.0038 0.0186 0.0208
Trichomonas vaginalis glutaminase, putative 0.027 0.3498 0.8593
Loa Loa (eye worm) hypothetical protein 0.0043 0.0265 0.055
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0265 0.0051
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0265 0.0051
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.1062 0.2158
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0362 0.4816 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0099 0.1062 0.3121
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.1787 0.183
Brugia malayi RNA binding protein 0.0067 0.0595 0.1236
Onchocerca volvulus 0.0043 0.0265 0.0555
Loa Loa (eye worm) MBCTL1 0.0054 0.041 0.0852
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0501 0.0272
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0093 0.0017
Loa Loa (eye worm) hypothetical protein 0.0087 0.0887 0.1841
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0317 0.0227
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.0851 0.171
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.017 0.2074 0.4306
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Echinococcus multilocularis geminin 0.0178 0.2187 0.2114
Loa Loa (eye worm) RNA binding protein 0.0067 0.0595 0.1236
Schistosoma mansoni glutaminase 0.027 0.3498 0.3437
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0186 0.0386
Loa Loa (eye worm) glutathione reductase 0.0038 0.0186 0.0386
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0307 0.4031 1
Schistosoma mansoni carbonic anhydrase 0.017 0.2074 0.2
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.041 0.032
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0651 0.8934 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0265 0.055
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0265 0.009
Schistosoma mansoni lipoxygenase 0.0055 0.0423 0.0333
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0265 0.009
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.3635 0.7547
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.0851 0.171
Brugia malayi follicle stimulating hormone receptor 0.028 0.3635 0.7547
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0265 0.009
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0362 0.4816 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0504 0.1046
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0595 0.0507
Toxoplasma gondii hypothetical protein 0.017 0.2074 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0501 0.0272
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0186 0.2294 0.2235
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0265 0.0174
Loa Loa (eye worm) hypothetical protein 0.0054 0.041 0.0852
Echinococcus granulosus carbonic anhydrase 0.017 0.2074 0.2013
Brugia malayi Pre-SET motif family protein 0.0219 0.2768 0.5747
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.1688 0.3504
Loa Loa (eye worm) glutaminase 0.027 0.3498 0.7263
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.0851 0.171
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.0851 0.171
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.1062 0.0979
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0307 0.4031 1
Schistosoma mansoni hypothetical protein 0.0178 0.2187 0.2114
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0265 0.0174
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0501 0.036
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0186 0.0208

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952] ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (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
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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