Detailed information for compound 1229221

Basic information

Technical information
  • TDR Targets ID: 1229221
  • Name: (4-methylphenyl)methyl 2-morpholin-4-yl-5-nit robenzoate
  • MW: 356.373 | Formula: C19H20N2O5
  • H donors: 0 H acceptors: 3 LogP: 3.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)COC(=O)c1cc(ccc1N1CCOCC1)[N+](=O)[O-]
  • InChi: 1S/C19H20N2O5/c1-14-2-4-15(5-3-14)13-26-19(22)17-12-16(21(23)24)6-7-18(17)20-8-10-25-11-9-20/h2-7,12H,8-11,13H2,1H3
  • InChiKey: QUENMWHMXOJNPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-methylphenyl)methyl 2-morpholino-5-nitro-benzoate
  • 2-morpholino-5-nitrobenzoic acid (4-methylphenyl)methyl ester
  • 2-morpholino-5-nitro-benzoic acid (4-methylbenzyl) ester
  • (4-methylphenyl)methyl 2-morpholin-4-yl-5-nitro-benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.1303 0.5856
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.1303 0.5856
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.1249 0.5599
Loa Loa (eye worm) acyl carrier protein 0.0014 0.0363 0.0363
Brugia malayi Methyltransferase-like protein 4 0.0009 0.0087 0.0087
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.6548 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.2515 0.2515
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0008 0 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.1411 0.6522
Brugia malayi AMP-binding enzyme family protein 0.0009 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.0119 0.6442 0.6442
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.157 0.157
Schistosoma mansoni hypothetical protein 0.0049 0.2409 0.3679
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.0714 0.3299
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0184 0.0184
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0813 0.3495
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.1013 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.1249 0.5599
Echinococcus multilocularis cpg binding protein 0.0037 0.1684 0.1684
Loa Loa (eye worm) fatty acid synthase 0.003 0.128 0.128
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.0714 0.2941
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0062 0.0062
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0176 0.0176
Echinococcus granulosus cpg binding protein 0.0037 0.1684 0.1684
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1303 0.6023
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.2515 0.2515
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0008 0 0.5
Echinococcus granulosus muscleblind protein 0.018 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0802 0.2382
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0009 0.0098 0.0052
Echinococcus multilocularis protein dispatched 1 0.0058 0.2932 0.2932
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.1411 0.6376
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.2163 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.1411 0.6337
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.157 0.157
Mycobacterium ulcerans polyketide synthase MbtD 0.0009 0.0098 0.0454
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.2163 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0008 0 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.1013 0.4459
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0049 0.2409 0.3679
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0062 0.0062
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.011 0.0108
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.1303 0.581
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0692 0.2056
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0008 0 0.5
Schistosoma mansoni methyltransferase-related 0.0009 0.0087 0.0133
Loa Loa (eye worm) hypothetical protein 0.0051 0.2485 0.2485
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.2163 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0062 0.0062
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0986 0.4329
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.286 0.286
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0062 0.0062
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3365 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0538 0.0538
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.2515 0.2515
Mycobacterium ulcerans thioesterase TesA 0.0025 0.1013 0.4682
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0184 0.0184
Schistosoma mansoni cpg binding protein 0.0035 0.157 0.2397
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1303 0.6023
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0062 0.0095
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0015 0.0442 0.1315
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0161 0.0356
Echinococcus granulosus expressed conserved protein 0.0112 0.6025 0.6025
Echinococcus multilocularis expressed conserved protein 0.0112 0.6025 0.6025
Echinococcus multilocularis muscleblind protein 0.018 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.1411 0.6337
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.9394 0.9394
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1411 0.6376
Brugia malayi AMP-binding enzyme family protein 0.0028 0.1188 0.1188
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0552 0.224
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.0714 0.3299
Mycobacterium ulcerans polyketide synthase 0.0032 0.1411 0.6522
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.1411 0.6376
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.2515 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.1411 0.4193
Schistosoma mansoni patched 1 0.0051 0.2515 0.3841
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.0087 0.0278
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.2699 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.9394 0.9394
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.1188 0.1188
Loa Loa (eye worm) hypothetical protein 0.0051 0.2515 0.2515
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.6442 0.6442
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.2163 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1303 0.5856
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0267 0.0864
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1303 0.6023
Giardia lamblia Methyltransferase like 2 0.0009 0.0087 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.1411 0.6337
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.1303 0.1303
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.1188 0.5305
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.1303 0.581
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.6442 0.6442
Onchocerca volvulus 0.0052 0.2591 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0963 0.4452
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0008 0 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.1684 0.2572
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.011 0.0508
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.6442 0.6442
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3819 0.5833
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1303 0.6023
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1411 0.6522
Mycobacterium ulcerans polyketide synthase 0.003 0.1303 0.6023
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0963 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0963 0.4452
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0008 0 0.5
Brugia malayi CHE-14 protein 0.0051 0.2515 0.2515
Onchocerca volvulus 0.0035 0.157 0.2526
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.2409 0.3679
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.3179 0.3179
Schistosoma mansoni cpg binding protein 0.0037 0.1684 0.2572
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.6442 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.2409 0.3679
Leishmania major hypothetical protein, conserved 0.0009 0.0087 1
Echinococcus granulosus Protein patched homolog 1 0.0051 0.2515 0.2515
Mycobacterium ulcerans thioesterase 0.0025 0.1013 0.4682
Echinococcus multilocularis protein patched 0.0051 0.2515 0.2515

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.127 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 0.223 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 10.954 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
IC50 (functional) 9.01 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 10.3 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1122 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 13.1154 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 (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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 (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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