TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 938.109 | Formula: C47H75N3O16
H donors: 7 H acceptors: 7 LogP: 2.78 Rotable bonds: 11
Rule of 5 violations (Lipinski): 3
SMILES: [N-]=[N+]=NCCO[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)C1)C
InChi: 1S/C47H75N3O16/c1-21-9-14-47(59-20-21)22(2)32-30(66-47)18-29-27-8-7-25-17-26(10-12-45(25,5)28(27)11-13-46(29,32)6)62-44-41(65-42-36(55)34(53)33(52)23(3)60-42)38(57)40(31(19-51)63-44)64-43-37(56)35(54)39(24(4)61-43)58-16-15-49-50-48/h7,21-24,26-44,51-57H,8-20H2,1-6H3/t21-,22-,23+,24+,26-,27+,28-,29?,30-,31+,32-,33+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47+/m0/s1
InChiKey: MMVFZZJDQGSLDF-LSUOJWSTSA-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
Echinococcus granulosus	protein kinase shaggy	0.0195	0.2503	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0191	0.2353	0.8718
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0191	0.2353	0.1175
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.016	0.1335	0.5
Echinococcus granulosus	g-protein coupled receptor	0.0191	0.2353	0.8718
Echinococcus multilocularis	allatostatin A receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	opsin-like receptor	0.0191	0.2353	0.1965
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0191	0.2353	0.1965
Echinococcus granulosus	dro:myosuppressin receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	7tm_1 domain containing protein	0.0191	0.2353	0.8718
Echinococcus granulosus	sex peptide receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0191	0.2353	0.1965
Loa Loa (eye worm)	glutaminase 2	0.0317	0.6517	0.6517
Schistosoma mansoni	neuropeptide F-like receptor	0.0191	0.2353	0.1965
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0191	0.2353	0.8718
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Brugia malayi	Dopamine receptor protein 1	0.0191	0.2353	0.1175
Leishmania major	cytochrome p450-like protein	0.0279	0.5276	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0191	0.2353	0.8718
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0191	0.2353	0.1175
Brugia malayi	AKH receptor	0.0191	0.2353	0.1175
Trypanosoma brucei	cytochrome P450, putative	0.0279	0.5276	1
Echinococcus multilocularis	neuropeptide receptor	0.0191	0.2353	0.8718
Brugia malayi	G protein-coupled receptor	0.0191	0.2353	0.1175
Echinococcus multilocularis	neuropeptides capa receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	biogenic amine receptor	0.0191	0.2353	0.1965
Echinococcus multilocularis	serotonin receptor	0.0191	0.2353	0.8718
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.016	0.1335	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0191	0.2353	0.8718
Echinococcus granulosus	allatostatin A receptor	0.0191	0.2353	0.8718
Brugia malayi	neuropeptide F receptor	0.0191	0.2353	0.1175
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0191	0.2353	0.8718
Loa Loa (eye worm)	neuropeptide F receptor	0.0191	0.2353	0.2353
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	glutaminase	0.0317	0.6517	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0191	0.2353	0.2353
Trypanosoma cruzi	hypothetical protein, conserved	0.0246	0.4198	0.7264
Schistosoma mansoni	amine GPCR	0.0191	0.2353	0.1965
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0279	0.5276	0.7604
Brugia malayi	G-protein coupled receptor	0.0191	0.2353	0.1175
Brugia malayi	intracellular kinase	0.0195	0.2503	0.1348
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0191	0.2353	0.8718
Brugia malayi	Dopamine receptor	0.0191	0.2353	0.1175
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Brugia malayi	G protein-coupled receptor F59B2.13	0.0191	0.2353	0.1175
Loa Loa (eye worm)	G-protein coupled receptor	0.0191	0.2353	0.2353
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.016	0.1335	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0191	0.2353	0.8718
Trypanosoma cruzi	cytochrome P450, putative	0.0279	0.5276	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0279	0.5276	0.5276
Schistosoma mansoni	neuropeptide receptor	0.0191	0.2353	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	neuropeptide receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	ORL1-like opioid receptor	0.0191	0.2353	0.1175
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0191	0.2353	0.8718
Mycobacterium ulcerans	glutaminase	0.0317	0.6517	1
Echinococcus multilocularis	g protein coupled receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	neuropeptide receptor	0.0191	0.2353	0.1965
Schistosoma mansoni	biogenic amine receptor	0.0191	0.2353	0.1965
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Loa Loa (eye worm)	cytochrome P450	0.016	0.1335	0.1335
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.016	0.1335	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0191	0.2353	0.1175
Giardia lamblia	Kinase, CMGC GSK	0.0195	0.2503	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	g-protein coupled receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Plasmodium falciparum	glycogen synthase kinase 3	0.0195	0.2503	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	G-protein coupled receptor	0.0191	0.2353	0.1175
Echinococcus granulosus	neuropeptide Y receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0191	0.2353	0.1965
Schistosoma mansoni	opsin-like receptor	0.0191	0.2353	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0195	0.2503	0.2963
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0191	0.2353	0.8718
Loa Loa (eye worm)	cytochrome P450 family protein	0.0279	0.5276	0.5276
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	G protein coupled receptor 139	0.0191	0.2353	0.8718
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0195	0.2503	0.2503
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.016	0.1335	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0191	0.2353	0.8718
Brugia malayi	glutaminase DH11.1	0.0317	0.6517	0.598
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0191	0.2353	0.8718
Echinococcus granulosus	neuropeptide receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	hypothetical protein	0.0191	0.2353	0.1965
Echinococcus granulosus	g protein coupled receptor	0.0191	0.2353	0.8718
Brugia malayi	RE15519p	0.0191	0.2353	0.1175
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0191	0.2353	0.8718
Schistosoma mansoni	neuropeptide receptor	0.0191	0.2353	0.1965
Giardia lamblia	Kinase, CMGC GSK	0.0195	0.2503	0.5
Schistosoma mansoni	hypothetical protein	0.0191	0.2353	0.1965
Brugia malayi	Serotonin receptor	0.0191	0.2353	0.1175
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Echinococcus granulosus	hypothetical protein	0.0191	0.2353	0.8718
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0195	0.2503	1
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0195	0.2503	0.2503
Brugia malayi	putative neuropeptide receptor	0.0191	0.2353	0.1175
Echinococcus multilocularis	orexin receptor type 2	0.0191	0.2353	0.8718
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Echinococcus multilocularis	neuropeptide Y receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0191	0.2353	0.1965
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Brugia malayi	Cytochrome P450 family protein	0.0261	0.4674	0.3854
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Schistosoma mansoni	amine GPCR	0.0191	0.2353	0.1965
Schistosoma mansoni	amine GPCR	0.0191	0.2353	0.1965
Echinococcus granulosus	tm gpcr rhodopsin	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus granulosus	neuropeptides capa receptor	0.0191	0.2353	0.8718
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0191	0.2353	0.1175
Echinococcus multilocularis	neuropeptides capa receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus granulosus	neuropeptide FF receptor 2	0.0191	0.2353	0.8718
Echinococcus granulosus	fmrfamide receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	myosin xvIII	0.0191	0.2353	0.1965
Mycobacterium leprae	putative cytochrome p450	0.016	0.1335	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0191	0.2353	0.8718
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.016	0.1335	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.016	0.1335	0.5
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0195	0.2503	1
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	Serotonin receptor	0.0191	0.2353	0.1175
Trypanosoma cruzi	cytochrome P450, putative	0.0279	0.5276	1
Loa Loa (eye worm)	neuropeptide F receptor	0.0191	0.2353	0.2353
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Echinococcus multilocularis	sex peptide receptor	0.0191	0.2353	0.8718
Echinococcus multilocularis	neuropeptide Y receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	neuropeptide Y receptor	0.0191	0.2353	0.8718
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.016	0.1335	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0191	0.2353	0.8718
Schistosoma mansoni	amine GPCR	0.0191	0.2353	0.1965
Echinococcus granulosus	neuropeptides capa receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	histamine h1 receptor	0.0191	0.2353	0.1965
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.016	0.1335	0.5
Trypanosoma brucei	protein kinase, putative	0.0195	0.2503	0.2963
Loa Loa (eye worm)	TYRA-2 protein	0.0191	0.2353	0.2353
Echinococcus granulosus	neuropeptide receptor A26	0.0191	0.2353	0.8718
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0191	0.2353	0.2353
Schistosoma mansoni	hypothetical protein	0.0191	0.2353	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0191	0.2353	0.2353
Loa Loa (eye worm)	cytochrome P450 family protein	0.0261	0.4674	0.4674
Schistosoma mansoni	neuropeptide f receptor 76f	0.0191	0.2353	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.016	0.1335	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0191	0.2353	0.1175
Echinococcus multilocularis	G protein coupled receptor 139	0.0191	0.2353	0.8718
Trypanosoma brucei	hypothetical protein, conserved	0.0246	0.4198	0.7264
Schistosoma mansoni	neuropeptide F-like receptor	0.0191	0.2353	0.1965
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	dro:myosuppressin receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	adenoreceptor	0.0191	0.2353	0.1965
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0191	0.2353	0.8718
Echinococcus multilocularis	fmrfamide receptor	0.0191	0.2353	0.8718
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0195	0.2503	0.2963
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0191	0.2353	0.1965
Mycobacterium leprae	Conserved hypothetical protein	0.016	0.1335	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0195	0.2503	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	sulfakinin receptor protein	0.0191	0.2353	0.1175
Brugia malayi	putative neuropeptide receptor NPR1	0.0191	0.2353	0.1175
Echinococcus granulosus	neuropeptide s receptor	0.0191	0.2353	0.8718
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.016	0.1335	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	orexin receptor type 2	0.0191	0.2353	0.8718
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0191	0.2353	0.2353
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0191	0.2353	0.1175
Leishmania major	hypothetical protein, conserved	0.0246	0.4198	0.7264
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.016	0.1335	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.016	0.1335	0.5
Onchocerca volvulus		0.0195	0.2503	1
Schistosoma mansoni	growth hormone secretagogue receptor	0.0191	0.2353	0.1965
Loa Loa (eye worm)	melatonin receptor type 1A	0.0191	0.2353	0.2353
Brugia malayi	neuropeptide F receptor	0.0191	0.2353	0.1175
Echinococcus granulosus	neuropeptide receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.016	0.1335	0.5
Echinococcus granulosus	7TM GPCR rhodopsin	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	tm gpcr rhodopsin	0.0191	0.2353	0.8718
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Schistosoma mansoni	opsin-like receptor	0.0191	0.2353	0.1965
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0422	1	1
Brugia malayi	Cytochrome P450 family protein	0.0279	0.5276	0.4548
Schistosoma mansoni	neuropeptide receptor	0.0191	0.2353	0.1965
Echinococcus multilocularis	neuropeptide receptor A26	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus multilocularis	somatostatin receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0191	0.2353	0.1965
Schistosoma mansoni	hypothetical protein	0.0191	0.2353	0.1965
Echinococcus multilocularis	neuropeptide s receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0191	0.2353	0.1965
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0191	0.2353	0.1965
Schistosoma mansoni	amine GPCR	0.0191	0.2353	0.1965
Schistosoma mansoni	biogenic amine receptor	0.0191	0.2353	0.1965
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus granulosus	g protein coupled receptor	0.0191	0.2353	0.8718
Loa Loa (eye worm)	G-protein coupled receptor	0.0191	0.2353	0.2353
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.016	0.1335	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0195	0.2503	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0191	0.2353	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.016	0.1335	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0191	0.2353	0.8718
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0191	0.2353	0.8718
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.016	0.1335	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0191	0.2353	0.1965
Echinococcus granulosus	g protein coupled receptor	0.0191	0.2353	0.8718
Entamoeba histolytica	protein kinase domain containing protein	0.0195	0.2503	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0191	0.2353	0.1965
Trypanosoma cruzi	hypothetical protein, conserved	0.0246	0.4198	0.7264
Echinococcus granulosus	tm gpcr rhodopsin	0.0191	0.2353	0.8718
Brugia malayi	hypothetical protein	0.0191	0.2353	0.1175
Loa Loa (eye worm)	CYP4Cod1	0.0279	0.5276	0.5276
Echinococcus multilocularis	serotonin receptor	0.0191	0.2353	0.8718
Echinococcus granulosus	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Echinococcus multilocularis	g protein coupled receptor	0.0191	0.2353	0.8718
Entamoeba histolytica	protein kinase, putative	0.0195	0.2503	0.5
Brugia malayi	larval opioid receptor	0.0191	0.2353	0.1175
Loa Loa (eye worm)	glutaminase	0.0317	0.6517	0.6517
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Echinococcus granulosus	biogenic amine 5HT receptor	0.0191	0.2353	0.8718
Brugia malayi	Cytochrome P450 family protein	0.0279	0.5276	0.4548
Echinococcus multilocularis	protein kinase shaggy	0.0195	0.2503	1
Echinococcus granulosus	somatostatin receptor	0.0191	0.2353	0.8718
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.016	0.1335	0.5
Brugia malayi	Melatonin receptor type 1A	0.0191	0.2353	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0191	0.2353	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0191	0.2353	0.1965
Echinococcus granulosus	serotonin receptor	0.0191	0.2353	0.8718
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0195	0.2503	0.2253
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0191	0.2353	0.8718
Brugia malayi	GnHR receptor homolog	0.0191	0.2353	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.016	0.1335	0.5
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0195	0.2503	1
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0191	0.2353	0.1965
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.016	0.1335	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0191	0.2353	0.1965
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0191	0.2353	0.8718
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Trichomonas vaginalis	glutaminase, putative	0.0317	0.6517	1
Loa Loa (eye worm)	hypothetical protein	0.0191	0.2353	0.2353
Brugia malayi	Dopamine receptor protein 2	0.0191	0.2353	0.1175
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0191	0.2353	0.1965
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0191	0.2353	0.1965

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 2.2 uM	Cytotoxicity against human BGC823 cells by MTT assay	ChEMBL.	16905317
IC50 (ADMET)	= 3.3 uM	Cytotoxicity against human HGC27 cells by MTT assay	ChEMBL.	16905317
IC50 (ADMET)	= 9.5 uM	Cytotoxicity against human A549 cells by MTT assay	ChEMBL.	16905317
IC50 (ADMET)	= 9.5 uM	Cytotoxicity against human A549 cells by MTT assay	ChEMBL.	16905317

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16905317

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

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 412143