TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 638.55 | Formula: C28H40BrN5O7
H donors: 5 H acceptors: 6 LogP: -1.48 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: NCCCC[C@@H](CC(=O)NCCC(=O)O)NC(=O)CCCN1C(=O)NC(C(=C1C)C(=O)OCC)c1ccc(cc1)Br
InChi: 1S/C28H40BrN5O7/c1-3-41-27(39)25-18(2)34(28(40)33-26(25)19-9-11-20(29)12-10-19)16-6-8-22(35)32-21(7-4-5-14-30)17-23(36)31-15-13-24(37)38/h9-12,21,26H,3-8,13-17,30H2,1-2H3,(H,31,36)(H,32,35)(H,33,40)(H,37,38)/t21-,26?/m0/s1
InChiKey: LUYNTKPBIXIUPC-GVNKFJBHSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	acetylcholinesterase	0.0103	0.0694	0.1181
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0116	0.0813	0.1419
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0098	0.0659	0.0842
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0161	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0061	0.033	0.0646
Toxoplasma gondii	hypothetical protein	0.0048	0.0221	0.4129
Schistosoma mansoni	hypothetical protein	0.004	0.0145	0.0081
Entamoeba histolytica	hypothetical protein	0.0035	0.0104	0.1641
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.0994	0.1351
Mycobacterium ulcerans	monoamine oxidase	0.0082	0.0517	0.0517
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.0173	0.0139
Schistosoma mansoni	hypothetical protein	0.004	0.0145	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0158	0.0309
Brugia malayi	hypothetical protein	0.0082	0.0517	0.1014
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0106	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0161	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0607	0.51	1
Brugia malayi	SWIRM domain containing protein	0.0082	0.0517	0.1014
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0082	0.0517	0.2097
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0098	0.0659	0.0842
Loa Loa (eye worm)	carboxylesterase	0.0607	0.51	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0103	0.0694	0.0748
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Brugia malayi	jmjC domain containing protein	0.0043	0.0173	0.034
Echinococcus multilocularis		0.0082	0.0517	0.0627
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0106	0.0387
Schistosoma mansoni	alpha-glucosidase	0.0136	0.099	0.1773
Brugia malayi	Carboxylesterase family protein	0.0103	0.0694	0.1361
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0082	0.0517	0.0627
Echinococcus multilocularis	expressed conserved protein	0.009	0.0584	0.0729
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0035	0.0108	0.0008
Brugia malayi	Carboxylesterase family protein	0.0103	0.0694	0.1361
Trypanosoma brucei	glucosidase, putative	0.0035	0.0106	0.0387
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.2417	1
Brugia malayi	Carboxylesterase family protein	0.0607	0.51	1
Echinococcus multilocularis	peregrin	0.0035	0.0108	0.0006
Echinococcus granulosus	PHD finger protein rhinoceros	0.0035	0.0108	0.0008
Leishmania major	mitochondrial DNA polymerase beta	0.03	0.2417	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.0173	0.0139
Schistosoma mansoni	hypothetical protein	0.004	0.0145	0.0081
Brugia malayi	Carboxylesterase family protein	0.0103	0.0694	0.1361
Echinococcus granulosus	BC026374 protein S09 family	0.0103	0.0694	0.1181
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0082	0.0517	0.0826
Loa Loa (eye worm)	hypothetical protein	0.005	0.0238	0.0467
Schistosoma mansoni	fatty-acid amide hydrolase	0.0098	0.0659	0.111
Plasmodium falciparum	protoporphyrinogen oxidase	0.0082	0.0517	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0082	0.0517	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0158	0.088
Mycobacterium ulcerans	hypothetical protein	0.0158	0.1178	0.1178
Brugia malayi	amidase	0.0098	0.0659	0.1291
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0056	0.0284	0.0558
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.0635	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0106	0.1844
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0082	0.0517	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1086	0.9282	1
Onchocerca volvulus		0.0103	0.0694	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0167	0.0641
Schistosoma mansoni	hypothetical protein	0.004	0.0145	0.0081
Plasmodium vivax	hypothetical protein, conserved	0.0082	0.0517	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0056	0.0284	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0517	0.1014
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0035	0.0108	0.0006
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.1183	0.1638
Giardia lamblia	PHD finger protein 15	0.0035	0.0108	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.0438	0.0859
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0108	0.1895
Loa Loa (eye worm)	PHD-finger family protein	0.0035	0.0108	0.0212
Schistosoma mansoni	hypothetical protein	0.0035	0.0108	0.0008
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0158	0.0107
Trichomonas vaginalis	spcc417.12 protein, putative	0.0103	0.0694	1
Brugia malayi	hypothetical protein	0.0025	0.0013	0.0025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0056	0.0284	0.0361
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1038	0.4264
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.1183	0.2319
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0106	0.1665
Echinococcus granulosus	acetylcholinesterase	0.0607	0.51	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0082	0.0517	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0104	0.1641
Onchocerca volvulus	Alhambra homolog	0.0035	0.0108	0.156
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0247	0.0976
Mycobacterium ulcerans	carboxylesterase, LipT	0.0103	0.0694	0.0694
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0648	0.1088
Brugia malayi	hypothetical protein	0.0103	0.0694	0.1361
Loa Loa (eye worm)	jmjC domain-containing protein	0.0043	0.0173	0.034
Brugia malayi	hypothetical protein	0.0035	0.0104	0.0204
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0082	0.0517	0.0826
Echinococcus multilocularis	acetylcholinesterase	0.0607	0.51	0.7589
Echinococcus granulosus	acetylcholinesterase	0.0607	0.51	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0103	0.0694	0.0896
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.0635	0.1245
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.03	0.2417	1
Plasmodium vivax	hypothetical protein, conserved	0.0082	0.0517	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0056	0.0284	0.0361
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0103	0.0694	0.1181
Echinococcus granulosus	peregrin	0.0035	0.0108	0.0008
Schistosoma mansoni	amine oxidase	0.0082	0.0517	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0108	0.0212
Brugia malayi	CHE-14 protein	0.0041	0.0158	0.0309
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1168	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0082	0.0517	0.0557
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0082	0.0517	0.5
Echinococcus granulosus	expressed conserved protein	0.009	0.0584	0.0961
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0106	0.1665
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0103	0.0694	0.0748
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0789	0.6687	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0082	0.0517	0.2097
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0061	0.0328	0.0643
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0082	0.0517	0.0517
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0061	0.0328	0.0643
Entamoeba histolytica	hypothetical protein	0.0035	0.0104	0.1641
Echinococcus granulosus	neuroligin	0.0103	0.0694	0.1181
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0082	0.0517	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0056	0.0284	0.0558
Echinococcus granulosus	carboxylesterase 5A	0.0607	0.51	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.0635	0.1062
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0098	0.0659	0.111
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.023	0.019
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0082	0.0517	0.0826
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1038	0.4294
Brugia malayi	amine oxidase, flavin-containing family protein	0.0082	0.0517	0.1014
Onchocerca volvulus		0.0103	0.0694	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0659	0.1291
Onchocerca volvulus		0.0103	0.0694	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.0082	0.0517	0.0557
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0082	0.0517	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0517	0.1014
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0103	0.0694	0.1181
Schistosoma mansoni	hypothetical protein	0.0041	0.0161	0.0113
Loa Loa (eye worm)	carboxylesterase	0.0103	0.0694	0.1361
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0517	0.1014
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0106	0.0002
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.1183	0.2159
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0056	0.0284	0.0274
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0103	0.0694	0.0896
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0103	0.0694	0.1181
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0167	0.0641
Mycobacterium ulcerans	oxidoreductase	0.0082	0.0517	0.0517
Schistosoma mansoni	amine oxidase	0.0082	0.0517	0.0826
Toxoplasma gondii	PHD-finger domain-containing protein	0.0035	0.0108	0.1895
Brugia malayi	Carboxylesterase family protein	0.0607	0.51	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0056	0.0284	0.0361
Brugia malayi	jmjC domain containing protein	0.0116	0.0813	0.1594
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0167	0.0641
Entamoeba histolytica	hypothetical protein	0.0035	0.0104	0.1641
Loa Loa (eye worm)	carboxylesterase	0.0103	0.0694	0.1361
Onchocerca volvulus		0.0103	0.0694	1
Echinococcus multilocularis	carboxylesterase 5A	0.0607	0.51	0.7589
Brugia malayi	PHD-finger family protein	0.0035	0.0108	0.0212
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0106	0.0437
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0106	0.0387
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0208	0.0158
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.023	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0607	0.51	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0043	0.0173	0.0105
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0103	0.0694	0.1181
Echinococcus multilocularis	neuroligin	0.0103	0.0694	0.0896
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.0994	0.1781
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0158	0.0309
Brugia malayi	Carboxylesterase family protein	0.0103	0.0694	0.1361
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0082	0.0517	0.0826
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.1183	0.2319
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0116	0.0813	0.1077
Plasmodium falciparum	phd finger protein, putative	0.0035	0.0108	0.1895
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0694	0.1361
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0635	0.1245
Echinococcus granulosus	para nitrobenzyl esterase	0.0103	0.0694	0.1181
Toxoplasma gondii	histone lysine-specific demethylase	0.0082	0.0517	1
Echinococcus multilocularis	acetylcholinesterase	0.0607	0.51	0.7589
Onchocerca volvulus		0.0103	0.0694	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.1038	0.4264
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.1178	0.1269
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0103	0.0694	1
Schistosoma mansoni	alpha glucosidase	0.0035	0.0106	0.0003
Onchocerca volvulus		0.0082	0.0517	0.7446
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0158	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0517	0.1014
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0103	0.0694	0.0896
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.1183	0.1638
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0098	0.0659	0.111
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0328	0.0643
Schistosoma mansoni	patched 1	0.0041	0.0158	0.0107
Schistosoma mansoni	amidase	0.0098	0.0659	0.111
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0103	0.0694	0.0748
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0158	0.0081
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.2417	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0517	0.1014
Loa Loa (eye worm)	acetylcholinesterase 1	0.0607	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0517	0.1014
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0056	0.0284	0.0274
Schistosoma mansoni	alpha-glucosidase	0.0136	0.099	0.1773
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0167	0.0641
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0106	0.0207
Mycobacterium ulcerans	dehydrogenase	0.0082	0.0517	0.0517
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0082	0.0517	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0061	0.0328	0.0643
Onchocerca volvulus		0.0092	0.0599	0.8628
Schistosoma mansoni	gliotactin	0.0103	0.0694	0.1181
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0082	0.0517	1
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.0604	0.1001
Toxoplasma gondii	PHD-finger domain-containing protein	0.0035	0.0108	0.1895
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0013	0.0025
Leishmania major	hypothetical protein, conserved	0.0025	0.0013	0.0053
Brugia malayi	Bromodomain containing protein	0.0035	0.0108	0.0212
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0103	0.0694	0.1181
Schistosoma mansoni	BC026374 protein (S09 family)	0.0103	0.0694	0.1181
Leishmania major	UDP-galactopyranose mutase	0.0082	0.0517	0.2139
Echinococcus multilocularis	protein patched	0.0041	0.0158	0.0081
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0106	0.0207
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0056	0.0284	0.0361
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0607	0.51	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0043	0.0173	0.0139
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.0635	0.0806

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 400 uM	Activity against bovine Hsp70 ATPase activity	ChEMBL.	18060774
EC50 (binding)	> 400 uM	Activity against Escherichia coli DnaK ATPase activity	ChEMBL.	18060774

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.

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 519729