Detailed information for compound 111017

Basic information

Technical information
  • TDR Targets ID: 111017
  • Name: 5,7-dimethoxy-3-phenylchromen-4-one
  • MW: 282.291 | Formula: C17H14O4
  • H donors: 0 H acceptors: 1 LogP: 3.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc2c1c(=O)c(co2)c1ccccc1
  • InChi: 1S/C17H14O4/c1-19-12-8-14(20-2)16-15(9-12)21-10-13(17(16)18)11-6-4-3-5-7-11/h3-10H,1-2H3
  • InChiKey: CDSSYLTXYXEANW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,7-dimethoxy-3-phenyl-chromen-4-one
  • 5,7-dimethoxy-3-phenyl-1-benzopyran-4-one
  • 5,7-dimethoxy-3-phenyl-chromone
  • 5,7-dimethoxy-3-phenyl-4-chromenone
  • SPBio_000169
  • NCGC00095549-01
  • KBio3_002161
  • BSPBio_002661
  • Spectrum4_001988
  • KBioGR_002522
  • Spectrum4_000195
  • Spectrum3_001141
  • KBio2_002369
  • KBio2_004937
  • KBio2_007505
  • KBioGR_000769
  • Spectrum2_000045
  • Spectrum_001856
  • KBioSS_002373
  • SPECTRUM240576
  • SDCCGMLS-0066469.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
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
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0147 0.0705 0.2687
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0045 0.0137 0.4208
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.0047 0.0147
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0068 0.0268 0.2249
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0068 0.0268 0.2249
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0058 0.0211 0.1746
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.0307 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0045 0.0137 0.1093
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0085 0.2433
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.002 0.0018
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0014 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.002 0.0018
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0085 0.2433
Brugia malayi aspartic protease BmAsp-2, identical 0.0105 0.0469 0.137
Toxoplasma gondii aspartyl protease ASP3 0.0105 0.0469 0.6588
Echinococcus multilocularis expressed conserved protein 0.0112 0.0508 0.1098
Brugia malayi steroid hormone receptor 0.0024 0.002 0.0018
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0014 0.0105
Schistosoma mansoni hypothetical protein 0.0205 0.1024 0.1012
Loa Loa (eye worm) hypothetical protein 0.0036 0.0085 0.0303
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.002 0.0018
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0295 0.4071
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.0307 0.0651
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.002 0.0018
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.0307 0.0651
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0091 0.0684
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0147 0.0705 0.1534
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0024 0.0022 0.0078
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.002 0.0006
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0149 0.1194
Echinococcus multilocularis geminin 0.0205 0.1024 0.2244
Echinococcus multilocularis protein patched 0.0051 0.0171 0.0349
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.002 0.0018
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0105 0.0381
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0226 0.1143 1
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0045 0.0137 0.1093
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0045 0.0137 0.0503
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.002 0.0013
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.002 0.0013
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.0047 0.017
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0006 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0147 0.0705 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0116 0.0228
Plasmodium vivax aspartyl protease, putative 0.0105 0.0469 0.6624
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0047 0.0147
Schistosoma mansoni nuclear hormone receptor 0.0024 0.002 0.0006
Echinococcus multilocularis protein dispatched 1 0.0058 0.0211 0.0438
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.002 0.0006
Onchocerca volvulus 0.0105 0.0469 1
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0034 0.0075 0.0764
Schistosoma mansoni cathepsin D (A01 family) 0.0255 0.1306 0.1294
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0045 0.0137 0.1787
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0548 0.4732
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0047 0.0147
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0171 0.1393
Toxoplasma gondii aspartyl protease ASP1 0.0147 0.0705 1
Plasmodium falciparum plasmepsin VII 0.0105 0.0469 0.6624
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.0149 0.0518
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.002 0.0006
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0327 0.1706 0.3756
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.002 0.0006
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0202 0.1012 0.8845
Schistosoma mansoni hypothetical protein 0.0059 0.0216 0.0203
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0295 0.0624
Plasmodium falciparum plasmepsin VI 0.0147 0.0705 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.002 0.0013
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0116 0.0103
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.002 0.0006
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0045 0.0137 0.0274
Echinococcus multilocularis tumor protein p63 0.0408 0.2155 0.4753
Loa Loa (eye worm) hypothetical protein 0.0051 0.0171 0.0634
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0045 0.0137 0.1787
Entamoeba histolytica hypothetical protein 0.0202 0.1012 0.8845
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0515 0.2749 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0327 0.1706 0.1694
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.002 0.0006
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0045 0.0137 0.1093
Loa Loa (eye worm) hypothetical protein 0.006 0.0219 0.082
Giardia lamblia DINP protein human, muc B family 0.0024 0.0022 0.0097
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.0149 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.002 0.0018
Brugia malayi nuclear receptor NHR-88 0.0024 0.002 0.0018
Leishmania major phosphatidylinositol 3-kinase, putative 0.0045 0.0137 0.4208
Brugia malayi nuclear hormone receptor 0.0024 0.002 0.0018
Schistosoma mansoni hypothetical protein 0.0058 0.0211 0.0198
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0171 0.0349
Mycobacterium ulcerans isocitrate lyase AceAb 0.0515 0.2749 1
Brugia malayi hypothetical protein 0.0105 0.0469 0.137
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0832 0.1816
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0515 0.2749 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.002 0.0013
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.002 0.0013
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0091 0.0684
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0047 0.1121
Loa Loa (eye worm) hypothetical protein 0.0119 0.0548 0.2085
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.019 0.0943 0.8228
Trypanosoma brucei unspecified product 0.0039 0.0107 0.3166
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Loa Loa (eye worm) hypothetical protein 0.0105 0.0469 0.178
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0149 0.1194
Plasmodium falciparum plasmepsin II 0.0147 0.0705 1
Plasmodium falciparum plasmepsin IV 0.0147 0.0705 1
Brugia malayi hypothetical protein 0.0105 0.0469 0.137
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.002 0.0013
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0295 0.0282
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.002 0.0013
Loa Loa (eye worm) hypothetical protein 0.0029 0.0047 0.0155
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.0307 0.0294
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0116 0.0228
Plasmodium falciparum plasmepsin V 0.0105 0.0469 0.6624
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.002 0.0006
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0068 0.0268 0.0254
Loa Loa (eye worm) aspartyl protease 6 0.0105 0.0469 0.178
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0125 0.0112
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0295 0.1052
Plasmodium vivax aspartyl protease, putative 0.0105 0.0469 0.6624
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.002 0.0013
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0327 0.1706 0.3756
Entamoeba histolytica acyl-CoA synthetase, putative 0.0029 0.0047 0.0291
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0045 0.0137 0.0124
Onchocerca volvulus 0.006 0.0219 0.4447
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0548 0.1186
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0166 0.0812 1
Toxoplasma gondii aspartyl protease 0.0105 0.0469 0.6588
Echinococcus multilocularis Zinc finger, PHD finger 0.0045 0.0137 0.0274
Entamoeba histolytica hypothetical protein 0.0041 0.0116 0.0908
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0147 0.0705 0.6118
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4517 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.002 0.0018
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.002 0.0006
Echinococcus granulosus expressed conserved protein 0.0112 0.0508 0.1098
Echinococcus granulosus geminin 0.0205 0.1024 0.2244
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0068 0.0268 0.8655
Echinococcus granulosus tumor protein p63 0.0408 0.2155 0.4753
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0045 0.0137 0.1093
Loa Loa (eye worm) hypothetical protein 0.0104 0.0468 0.1776
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.0307 0.0883
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Brugia malayi hypothetical protein 0.0286 0.1474 0.4396
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.002 0.0018
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0125 0.0112
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.002 0.0018
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0105 0.0203
Schistosoma mansoni thyroid hormone receptor 0.0024 0.002 0.0006
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.0047 0.017
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0171 0.0349
Loa Loa (eye worm) hypothetical protein 0.0263 0.1347 0.5161
Brugia malayi polk-prov protein 0.0036 0.0085 0.0215
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0014 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0558 0.0545
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.002 0.0018
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0068 0.0268 0.2249
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.002 0.0018
Echinococcus granulosus dna polymerase kappa 0.0047 0.0149 0.0299
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0047 0.0099
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0101 0.045 0.1314
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0226 0.1143 0.3399
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0307 0.2598
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0047 0.0099
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0149 0.4596
Mycobacterium leprae Isocitrate lyase 0.0241 0.1229 0.4375
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0149 0.4596
Schistosoma mansoni thyroid hormone receptor 0.0024 0.002 0.0006
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0105 0.0276
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.002 0.0018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.002 0.0051
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0047 0.1121
Loa Loa (eye worm) phosphatidylinositol 3 0.0304 0.1575 0.6038
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0076 0.0307 0.2598
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.0047 0.0147
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4517 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0045 0.0137 0.0274
Leishmania major 4-coumarate:coa ligase-like protein 0.0029 0.0047 0.1121
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.002 0.0051
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.0047 0.0147
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.002 0.0051
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0068 0.0268 0.2249
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0024 0.0022 0.0264
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0068 0.0268 0.2249
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0149 0.1194
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0104 0.0468 0.1008
Leishmania major DNA polymerase kappa, putative 0.0024 0.0022 0.0264
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0014 0.005
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.002 0.0013
Schistosoma mansoni hypothetical protein 0.0041 0.0116 0.0103
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.0047 0.0147
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0045 0.0137 0.1093
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1474 0.3243
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0226 0.1143 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0295 0.1073
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0104 0.0468 0.1008
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0307 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.002 0.0013
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0211 0.0594
Schistosoma mansoni patched 1 0.0051 0.0171 0.0157
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.002 0.0013
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Plasmodium falciparum plasmepsin VIII, putative 0.0105 0.0469 0.6624
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0081 0.0337 0.2865
Brugia malayi aspartic protease BmAsp-1, identical 0.0105 0.0469 0.137
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0045 0.0137 0.4208
Loa Loa (eye worm) hypothetical protein 0.0147 0.0705 0.2687
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0068 0.0268 0.0764
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0045 0.0137 0.1093
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0107 0.3166
Brugia malayi Pepsin A precursor 0.0105 0.0469 0.137
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0515 0.2749 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.002 0.0018
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0045 0.0137 0.0372
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Echinococcus multilocularis expressed protein 0.0364 0.1909 0.4207
Loa Loa (eye worm) hypothetical protein 0.0489 0.2604 1
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0226 0.1145 0.1133
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0045 0.0137 0.0124
Brugia malayi CHE-14 protein 0.0051 0.0171 0.0474
Loa Loa (eye worm) hypothetical protein 0.0286 0.1474 0.5649
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0171 0.0349
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0105 0.0203
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4517 0.451
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0295 0.0282
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.002 0.0051
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.0149 0.1194
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0548 0.1186
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0105 0.0469 0.178
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Schistosoma mansoni hypothetical protein 0.0049 0.0161 0.0147
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.002 0.0013
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0045 0.0137 0.1093
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.0307 0.1158
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0295 0.0624
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.002 0.0051
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0226 0.1143 1
Plasmodium vivax plasmepsin V, putative 0.0105 0.0469 0.6624
Loa Loa (eye worm) hypothetical protein 0.0131 0.0616 0.2348
Echinococcus granulosus FTZ F1 alpha 0.0024 0.002 0.0013
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0105 0.0469 0.6588
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.002 0.0006
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0295 0.1052
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.002 0.0013
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0014 0.0027
Brugia malayi Eukaryotic aspartyl protease family protein 0.0105 0.0469 0.137
Loa Loa (eye worm) hypothetical protein 0.0029 0.0047 0.0155
Entamoeba histolytica hypothetical protein 0.0041 0.0116 0.0908
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0104 0.0468 0.1367
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0226 0.1143 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0295 0.1052
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0216 0.1086 0.9498
Onchocerca volvulus 0.0029 0.0047 0.0601
Brugia malayi ecdysteroid receptor 0.0024 0.002 0.0018
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0147 0.0705 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.002 0.0051
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0226 0.1143 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0295 0.9584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.002 0.0051
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.002 0.0018
Loa Loa (eye worm) hypothetical protein 0.0034 0.0077 0.027
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0621 0.3335 1
Brugia malayi hypothetical protein 0.0041 0.0116 0.0309
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0548 0.1609
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.019 0.0943 0.8228
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.002 0.0013
Onchocerca volvulus 0.0105 0.0469 1
Plasmodium vivax aspartyl proteinase, putative 0.0105 0.0469 0.6624
Entamoeba histolytica acyl-coA synthetase, putative 0.0029 0.0047 0.0291
Entamoeba histolytica acyl-CoA synthetase, putative 0.0029 0.0047 0.0291
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0045 0.0137 0.1873
Plasmodium falciparum plasmepsin X 0.0105 0.0469 0.6624
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.002 0.0018
Schistosoma mansoni survival motor neuron protein 0.0058 0.0211 0.0198
Entamoeba histolytica hypothetical protein 0.0041 0.0116 0.0908
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0226 0.1143 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0469 0.178
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.002 0.0018
Schistosoma mansoni hypothetical protein 0.0205 0.1024 0.1012
Loa Loa (eye worm) hypothetical protein 0.0062 0.0235 0.0879
Loa Loa (eye worm) hypothetical protein 0.0029 0.0047 0.0155
Echinococcus multilocularis dna polymerase kappa 0.0047 0.0149 0.0299
Loa Loa (eye worm) hypothetical protein 0.0122 0.0563 0.2141
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0051
Brugia malayi AMP-binding enzyme family protein 0.0029 0.0047 0.0099
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.0022 0.0264
Schistosoma mansoni hypothetical protein 0.0049 0.0161 0.0147
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0219 0.0206
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.002 0.0013
Plasmodium falciparum plasmepsin III 0.0105 0.0469 0.6624
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.013 0.0259
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.0149 0.1194
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0068 0.0268 0.2249
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0149 0.1194
Plasmodium falciparum plasmepsin IX 0.0105 0.0469 0.6624
Echinococcus granulosus expressed protein 0.0364 0.1909 0.4207
Mycobacterium ulcerans hypothetical protein 0.0029 0.0047 0.0147
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.0211 0.0787
Schistosoma mansoni coup transcription factor 0.0024 0.002 0.0006
Schistosoma mansoni hypothetical protein 0.0049 0.0161 0.0147
Onchocerca volvulus 0.0058 0.0211 0.4264
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0147 0.0705 0.1534
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0045 0.0137 0.0274
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0014 0.0105
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0515 0.2749 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1474 0.3243
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0147 0.0705 0.0692
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.002 0.0051
Mycobacterium ulcerans isocitrate lyase Icl 0.0515 0.2749 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0105 0.0469 0.0456
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0149 0.4596
Echinococcus granulosus transcription factor Dp 1 0.0044 0.013 0.0259
Plasmodium falciparum plasmepsin I 0.0147 0.0705 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0171 0.0634
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.0047 0.0147
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0014 0.5
Plasmodium vivax aspartyl protease, putative 0.0105 0.0469 0.6624
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0045 0.0137 0.1873
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0832 0.1816
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0307 0.2598
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 0.002 0.0013
Plasmodium vivax plasmepsin IV, putative 0.0147 0.0705 1
Entamoeba histolytica hypothetical protein 0.0041 0.0116 0.0908
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.002 0.0013
Schistosoma mansoni cathepsin D (A01 family) 0.0255 0.1306 0.1294
Schistosoma mansoni hypothetical protein 0.0049 0.0161 0.0147
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0006 0.0024

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 99.45963008 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 104.7112783 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (binding) = 1.2589 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 19.9526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Rhodamine-123 accumulation (functional) = 40 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 1 nM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 40 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 1 nM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 46 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 0.1 microM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 46 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 0.1 microM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 49 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 1 microM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 49 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 1 microM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 54 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 0.01 microM ChEMBL. 12747785
Rhodamine-123 accumulation (functional) = 54 arbitrary units Rhodamine-123 accumulation in K562 cells with or without expression of PGP protein at a concentration of 0.01 microM ChEMBL. 12747785

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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