Detailed information for compound 1339315

Basic information

Technical information
  • TDR Targets ID: 1339315
  • Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypr opyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7- carboxamide
  • MW: 427.474 | Formula: C21H21N3O5S
  • H donors: 2 H acceptors: 2 LogP: 2.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(c2=O)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C21H21N3O5S/c1-27-8-2-7-22-19(25)14-4-5-15-16(10-14)23-21(30)24(20(15)26)11-13-3-6-17-18(9-13)29-12-28-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,22,25)(H,23,30)
  • InChiKey: YYDUTONBWPIRES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide
  • 3-(1,3-benzodioxol-5-ylmethyl)-4-keto-N-(3-methoxypropyl)-2-thioxo-1H-quinazoline-7-carboxamide
  • EU-0094803
  • MLS000520865
  • SMR000131274

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ABC transporter B family member 4, putative 0.0063 0.3239 0.3239
Leishmania major p-glycoprotein 0.0153 1 1
Brugia malayi multidrug resistance related protein 1 0.0133 0.8474 0.8474
Trichomonas vaginalis ABC transporter, putative 0.0153 1 1
Entamoeba histolytica P-glycoprotein-2 0.0153 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0063 0.3239 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0063 0.3239 0.3239
Plasmodium vivax multidrug resistance protein 1, putative 0.0153 1 1
Loa Loa (eye worm) ABC transporter 0.0063 0.3239 0.3239
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1904 0.2246
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0063 0.3239 0.3239
Plasmodium vivax ABC transporter B family member 5, putative 0.0063 0.3239 0.3239
Loa Loa (eye worm) hypothetical protein 0.0133 0.8474 0.8474
Echinococcus granulosus multidrug resistance associated protein 7 0.0133 0.8474 0.8474
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0153 1 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0153 1 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.006 0.3076 0.3076
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0153 1 1
Entamoeba histolytica P-glyco protein 6, putative 0.0153 1 1
Onchocerca volvulus 0.0153 1 0.5
Giardia lamblia ABC transporter, putative 0.0133 0.8474 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0133 0.8474 0.8116
Entamoeba histolytica hypothetical protein 0.0133 0.8474 0.8116
Echinococcus multilocularis multidrug resistance associated protein 1 0.0133 0.8474 0.8474
Echinococcus multilocularis ATP binding cassette sub family B 0.0063 0.3239 0.3239
Brugia malayi ABC transporter family protein 0.0063 0.3239 0.3239
Echinococcus multilocularis multidrug resistance protein 1 0.0153 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0063 0.3239 0.3239
Loa Loa (eye worm) hypothetical protein 0.0063 0.3239 0.3239
Echinococcus granulosus ATP binding cassette sub family B 0.006 0.3076 0.3076
Brugia malayi ABC transporter family protein 0.0063 0.3239 0.3239
Leishmania major p-glycoprotein e 0.0133 0.8474 0.8474
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0133 0.8474 0.8474
Loa Loa (eye worm) ABC transporter 0.0063 0.3239 0.3239
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0063 0.3239 0.3239
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0153 1 1
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0063 0.3239 0.3822
Entamoeba histolytica ATP-binding cassette protein, putative 0.0133 0.8474 0.8116
Loa Loa (eye worm) hypothetical protein 0.0131 0.8312 0.8312
Trichomonas vaginalis conserved hypothetical protein 0.006 0.3076 0.1448
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0153 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0063 0.3239 0.1649
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0133 0.8474 1
Toxoplasma gondii ABC transporter, putative 0.0063 0.3239 0.3239
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Trichomonas vaginalis abcb9, putative 0.0153 1 1
Trichomonas vaginalis taga, putative 0.0153 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0063 0.3239 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0153 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0063 0.3239 1
Brugia malayi ABC transporter transmembrane region family protein 0.0133 0.8474 0.8474
Echinococcus granulosus multidrug resistance protein 1 0.0093 0.5501 0.5501
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0153 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0133 0.8474 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 0.3076 0.1448
Schistosoma mansoni multidrug resistance protein 0.0153 1 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0151 0.9837 0.9837
Loa Loa (eye worm) hypothetical protein 0.0151 0.9837 0.9837
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0153 1 1
Trichomonas vaginalis ABC transporter, putative 0.0153 1 1
Brugia malayi P-glycoprotein-like protein 0.0063 0.3239 0.3239
Entamoeba histolytica P-glycoprotein 6, putative 0.0063 0.3239 0.1649
Plasmodium falciparum multidrug resistance protein 1 0.0153 1 1
Loa Loa (eye worm) inositol-1 0.0045 0.1904 0.1904
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.006 0.3076 0.1448
Schistosoma mansoni multidrug resistance protein 0.0133 0.8474 0.8474
Echinococcus multilocularis ATP binding cassette sub family B 0.0063 0.3239 0.3239
Echinococcus granulosus ATP binding cassette sub family B 0.0063 0.3239 0.3239
Loa Loa (eye worm) hypothetical protein 0.006 0.3076 0.3076
Entamoeba histolytica P-glycoprotein-2, putative 0.0153 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0153 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.006 0.3076 0.1448
Echinococcus multilocularis multidrug resistance associated protein 7 0.0133 0.8474 0.8474
Entamoeba histolytica ATP-binding cassette protein, putative 0.0133 0.8474 0.8116
Schistosoma mansoni multidrug resistance protein 0.0153 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0093 0.5501 0.5501
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0063 0.3239 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0153 1 1
Trichomonas vaginalis ABC transporter, putative 0.0153 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0131 0.8312 0.9699
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0063 0.3239 0.3239
Brugia malayi ABC transporter 0.0063 0.3239 0.3239
Entamoeba histolytica ATP-binding cassette protein, putative 0.0133 0.8474 0.8116
Schistosoma mansoni smdr1 0.0063 0.3239 0.3239
Trypanosoma cruzi hypothetical protein 0.007 0.3813 0.4499
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0133 0.8474 0.8474
Echinococcus granulosus multidrug resistance protein 1 0.0153 1 1
Plasmodium falciparum ABC transporter B family member 5, putative 0.0063 0.3239 0.3239
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0063 0.3239 0.3239
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0063 0.3239 0.3822
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0063 0.3239 0.3239
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0153 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0153 1 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.1904 0.1904
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0133 0.8474 1
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0063 0.3239 0.3239
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0063 0.3239 0.3239
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0063 0.3239 1
Brugia malayi ABC transporter family protein 0.0153 1 1
Plasmodium falciparum ABC transporter B family member 3, putative 0.0063 0.3239 0.3239
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0153 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0153 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0133 0.8474 0.8474
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0063 0.3239 0.3239
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0063 0.3239 0.3239
Loa Loa (eye worm) multidrug resistance-associated protein 0.0072 0.3975 0.3975
Plasmodium vivax ABC transporter B family member 6, putative 0.0063 0.3239 0.3239
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Loa Loa (eye worm) ABC transporter 0.0063 0.3239 0.3239
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0153 1 1
Plasmodium falciparum ABC transporter B family member 7, putative 0.0063 0.3239 0.3239
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.8474 0.8474
Entamoeba histolytica multidrug resistance protein, putative 0.0133 0.8474 0.8116
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0063 0.3239 0.3239
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0063 0.3239 0.3239
Schistosoma mansoni multidrug resistance protein 0.0133 0.8474 0.8474
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0063 0.3239 1
Trichomonas vaginalis abcb9, putative 0.0153 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0093 0.5501 0.5501
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0153 1 1
Plasmodium vivax ABC transporter B family member 7, putative 0.0063 0.3239 0.3239
Plasmodium falciparum ABC transporter B family member 4, putative 0.0063 0.3239 0.3239
Plasmodium vivax multidrug resistance protein 2, putative 0.0063 0.3239 0.3239
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0153 1 1
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0063 0.3239 0.3239
Entamoeba histolytica P-glycoprotein 5, putative 0.006 0.3076 0.1448
Brugia malayi ABC transporter transmembrane region family protein 0.0063 0.3239 0.3239
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0153 1 1
Schistosoma mansoni multidrug resistance protein 0.006 0.3076 0.3076
Entamoeba histolytica P-glycoprotein-1 0.0153 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Echinococcus granulosus multidrug resistance associated protein 4 0.007 0.3813 0.3813
Trichomonas vaginalis abcb9, putative 0.0153 1 1
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0063 0.3239 0.3822
Echinococcus multilocularis 0.0063 0.3239 0.3239
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0063 0.3239 0.3239
Plasmodium vivax ABC transporter B family member 3, putative 0.0063 0.3239 0.3239
Plasmodium falciparum ABC transporter B family member 6, putative 0.0063 0.3239 0.3239
Schistosoma mansoni inositol monophosphatase 0.0045 0.1904 0.1904
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1904 0.1904
Echinococcus granulosus multidrug resistance protein 1 0.0153 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0133 0.8474 1
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0063 0.3239 0.3822
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0063 0.3239 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1904 0.1904
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0153 1 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0153 1 1
Plasmodium falciparum multidrug resistance-associated protein 1 0.0063 0.3239 0.3239
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0153 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1904 0.1904
Echinococcus multilocularis multidrug resistance protein 1 0.0153 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0133 0.8474 0.8474
Trichomonas vaginalis ABC transporter, putative 0.0153 1 1
Entamoeba histolytica P-glycoprotein-2 0.0153 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0153 1 1
Schistosoma mansoni multidrug resistance protein 0.0133 0.8474 0.8474
Giardia lamblia MRP-like ABC transporter 0.0133 0.8474 1
Brugia malayi Inositol-1 0.0045 0.1904 0.1904
Plasmodium vivax multidrug resistance-associated protein 2, putative 0.0063 0.3239 0.3239
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1904 0.2246
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0153 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.006 0.3076 0.1448
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0063 0.3239 1
Leishmania major ABC-thiol transporter 0.0133 0.8474 0.8474
Schistosoma mansoni smdr2 0.0153 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0133 0.8474 0.8474
Plasmodium falciparum multidrug resistance protein 2 0.0063 0.3239 0.3239
Schistosoma mansoni multidrug resistance protein 0.0153 1 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0133 0.8474 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0133 0.8474 0.8474
Echinococcus multilocularis ATP binding cassette sub family B 0.0151 0.9837 0.9837
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1904 0.1904
Trypanosoma brucei p-glycoprotein 0.0133 0.8474 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0093 0.5501 0.4443
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0153 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0063 0.3239 0.3239
Brugia malayi hypothetical protein 0.0063 0.3239 0.3239
Plasmodium falciparum multidrug resistance-associated protein 2 0.0063 0.3239 0.3239
Entamoeba histolytica P-glycoprotein 6, putative 0.0063 0.3239 0.1649
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.1555 0.1555
Trypanosoma cruzi multidrug resistance protein E, putative 0.0133 0.8474 1
Schistosoma mansoni multidrug resistance protein 0.0063 0.3239 0.3239
Leishmania major pentamidine resistance protein 1 0.0133 0.8474 0.8474
Schistosoma mansoni multidrug resistance protein 0.0133 0.8474 0.8474
Echinococcus multilocularis multidrug resistance associated protein 4 0.007 0.3813 0.3813
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.006 0.3076 0.3076
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0133 0.8474 0.8474
Brugia malayi ABC transporter 0.006 0.3076 0.3076
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0063 0.3239 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0153 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0063 0.3239 0.3239
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0133 0.8474 1
Entamoeba histolytica P-glycoprotein-5 0.0153 1 1
Toxoplasma gondii ABC transporter family protein 0.0063 0.3239 0.3239
Entamoeba histolytica ABC transporter, putative 0.0133 0.8474 0.8116
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1904 0.2246
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0153 1 1
Brugia malayi ABC transporter family protein 0.0063 0.3239 0.3239
Trypanosoma brucei multidrug resistance protein E 0.0133 0.8474 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 42.0052 um PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) 0.0029 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 44.6684 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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