TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 610.56 | Formula: C23H35N10O8P
H donors: 6 H acceptors: 7 LogP: -3.76 Rotable bonds: 13
Rule of 5 violations (Lipinski): 3
SMILES: NCCCCNP(=O)(O[C@H]1C[C@@H](O[C@@H]1CO)n1cnc2c1ncnc2N)O[C@H]1C[C@@H](O[C@@H]1CO)n1ccc(nc1=O)N
InChi: 1S/C23H35N10O8P/c24-4-1-2-5-30-42(37,40-13-7-18(38-15(13)9-34)32-6-3-17(25)31-23(32)36)41-14-8-19(39-16(14)10-35)33-12-29-20-21(26)27-11-28-22(20)33/h3,6,11-16,18-19,34-35H,1-2,4-5,7-10,24H2,(H,30,37)(H2,25,31,36)(H2,26,27,28)/t13-,14-,15+,16+,18+,19+,42?/m0/s1
InChiKey: SIQZAFGIILEUOC-FMPGIAHYSA-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
Onchocerca volvulus		0.0148	0.0892	0.278
Echinococcus multilocularis	carboxylesterase 5A	0.1477	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0148	0.0892	1
Brugia malayi	PHD-finger family protein	0.002	0.0013	0.0013
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0277	0.0277
Onchocerca volvulus		0.0249	0.1586	0.5118
Brugia malayi	AF-10 protein	0.0019	0.0002	0.0002
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0249	0.1586	0.2488
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0277	0.0277
Brugia malayi	hypothetical protein	0.0469	0.3093	0.3093
Schistosoma mansoni	cpg binding protein	0.0028	0.0068	0.0068
Plasmodium falciparum	phd finger protein, putative	0.0057	0.0263	1
Mycobacterium ulcerans	beta-lactamase	0.0148	0.0892	0.5626
Trichomonas vaginalis	penicillin-binding protein, putative	0.0148	0.0892	0.2941
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.002	0.0014	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Echinococcus multilocularis	acetylcholinesterase	0.1477	1	1
Echinococcus granulosus	dnaJ subfamily B	0.04	0.2619	0.2619
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0057	0.0263	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.002	0.0011	0.0011
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0249	0.1586	0.2488
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0277	0.0277
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0057	0.0263	0.0263
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0068	0.0068
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0068	0.0068
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0056	0.0258	0.0258
Mycobacterium tuberculosis	Probable hydrolase	0.0148	0.0892	0.14
Mycobacterium ulcerans	hypothetical protein	0.0148	0.0892	0.5626
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0892	0.0892
Echinococcus granulosus	neuroligin	0.0249	0.1586	0.1586
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.0356	0.0356
Echinococcus granulosus	jumonji domain containing protein	0.0079	0.0415	0.0415
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0059	0.0277	0.0277
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.0542	0.0542
Onchocerca volvulus		0.0249	0.1586	0.5118
Echinococcus multilocularis	jumonji domain containing protein	0.0079	0.0415	0.0415
Brugia malayi	Carboxylesterase family protein	0.0249	0.1586	0.1586
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0148	0.0892	0.14
Mycobacterium tuberculosis	Conserved protein	0.0148	0.0892	0.14
Trichomonas vaginalis	penicillin-binding protein, putative	0.0148	0.0892	0.2941
Echinococcus granulosus	BC026374 protein S09 family	0.0249	0.1586	0.1586
Trichomonas vaginalis	set domain proteins, putative	0.0461	0.3034	1
Echinococcus granulosus	acetylcholinesterase	0.1477	1	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0096	0.0531	0.0531
Schistosoma mansoni	gliotactin	0.0249	0.1586	0.1586
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0263	0.0263
Loa Loa (eye worm)	hypothetical protein	0.002	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.1477	1	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Brugia malayi	beta-lactamase	0.0148	0.0892	0.0892
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0018	0	0.0003
Schistosoma mansoni	hypothetical protein	0.0057	0.0263	0.0263
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0086	0.0086
Trypanosoma cruzi	hypothetical protein, conserved	0.0148	0.0892	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0086	0.0086
Trypanosoma cruzi	hypothetical protein, conserved	0.0148	0.0892	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0086	0.0086
Echinococcus multilocularis	acetylcholinesterase	0.1477	1	1
Brugia malayi	jmjC domain containing protein	0.007	0.0356	0.0356
Mycobacterium ulcerans	lipase LipD	0.0148	0.0892	0.5626
Onchocerca volvulus		0.0148	0.0892	0.278
Onchocerca volvulus		0.0249	0.1586	0.5118
Echinococcus multilocularis	peregrin	0.0057	0.0263	0.0263
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0086	0.0086
Echinococcus granulosus	survival motor neuron protein 1	0.0469	0.3093	0.3093
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0086	0.0086
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.0255	0.2854
Brugia malayi	F/Y-rich N-terminus family protein	0.0029	0.0075	0.0075
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0249	0.1586	0.1586
Loa Loa (eye worm)	carboxylesterase	0.0249	0.1586	0.1586
Schistosoma mansoni	hypothetical protein	0.0031	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0892	0.0892
Brugia malayi	beta-lactamase family protein	0.0148	0.0892	0.0892
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0086	0.0086
Echinococcus granulosus	cpg binding protein	0.003	0.0079	0.0079
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0249	0.1586	0.1586
Leishmania major	hypothetical protein, conserved	0.0148	0.0892	1
Trichomonas vaginalis	esterase, putative	0.0148	0.0892	0.2941
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0	0.0003
Brugia malayi	Carboxylesterase family protein	0.0249	0.1586	0.1586
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0249	0.1586	0.1586
Loa Loa (eye worm)	beta-lactamase	0.0148	0.0892	0.0892
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0331	0.0331
Echinococcus granulosus	lysine specific demethylase 5A	0.007	0.0356	0.0356
Echinococcus multilocularis	lysine specific demethylase 5A	0.0069	0.0345	0.0345
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.002	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0892	0.0892
Schistosoma mansoni	hypothetical protein	0.0031	0.0086	0.0086
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0059	0.0277	0.0277
Mycobacterium leprae	Probable lipase LipE	0.0148	0.0892	0.5
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0018	0	0.0003
Plasmodium vivax	hypothetical protein, conserved	0.002	0.0014	0.0152
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0405	0.2651	0.2651
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.0542	0.0542
Brugia malayi	beta-lactamase family protein	0.0148	0.0892	0.0892
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.0356	0.0356
Giardia lamblia	PHD finger protein 15	0.0057	0.0263	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0249	0.1586	0.1586
Echinococcus granulosus	GPCR family 2	0.0031	0.0086	0.0086
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0249	0.1586	0.1586
Onchocerca volvulus		0.0461	0.3034	1
Echinococcus multilocularis	neuroligin	0.0249	0.1586	0.1586
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.0019	0.0002	0.0021
Schistosoma mansoni	hypothetical protein	0.0096	0.0531	0.0531
Loa Loa (eye worm)	carboxylesterase	0.1477	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0147	0.0885	0.0885
Plasmodium vivax	SET domain protein, putative	0.0059	0.0277	0.3102
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0148	0.0892	0.0892
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0148	0.0892	0.0892
Schistosoma mansoni	cpg binding protein	0.003	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0541	0.0541
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0356	0.0356
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0249	0.1586	0.5227
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0892	0.0892
Echinococcus granulosus	histone lysine methyltransferase setb	0.0059	0.0277	0.0277
Onchocerca volvulus	Alhambra homolog	0.0057	0.0263	0.0659
Loa Loa (eye worm)	acetylcholinesterase 1	0.1477	1	1
Brugia malayi	hypothetical protein	0.0249	0.1586	0.1586
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0018	0	0.0003
Brugia malayi	Pre-SET motif family protein	0.0405	0.2651	0.2651
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1477	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0249	0.1586	0.2488
Mycobacterium tuberculosis	Probable lipase LipD	0.0148	0.0892	0.14
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0148	0.0892	0.14
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0	0.0003
Brugia malayi	PHD-finger family protein	0.0057	0.0263	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0469	0.3093	0.3093
Mycobacterium tuberculosis	Conserved protein	0.0148	0.0892	0.14
Echinococcus multilocularis	survival motor neuron protein 1	0.0469	0.3093	0.3093
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0331	0.0331
Schistosoma mansoni	BC026374 protein (S09 family)	0.0249	0.1586	0.1586
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0059	0.0277	0.3102
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0185	0.1147	0.1147
Schistosoma mansoni	cpg binding protein	0.003	0.0079	0.0079
Onchocerca volvulus		0.0059	0.0277	0.0705
Schistosoma mansoni	hypothetical protein	0.0019	0.0002	0.0002
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0117	0.0677	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Leishmania major	hypothetical protein, conserved	0.0018	0	0.0003
Echinococcus granulosus	PHD finger protein rhinoceros	0.0057	0.0263	0.0263
Onchocerca volvulus		0.0249	0.1586	0.5118
Onchocerca volvulus		0.0249	0.1586	0.5118
Schistosoma mansoni	hypothetical protein	0.04	0.2619	0.2619
Echinococcus granulosus	peregrin	0.0057	0.0263	0.0263
Echinococcus multilocularis	cpg binding protein	0.003	0.0079	0.0079
Onchocerca volvulus		0.0148	0.0892	0.278
Echinococcus granulosus	acetylcholinesterase	0.1477	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0249	0.1586	0.5227
Echinococcus multilocularis	para nitrobenzyl esterase	0.0249	0.1586	0.1586
Echinococcus granulosus	beta LACTamase domain containing family member	0.0148	0.0892	0.0892
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0948	0.6374	1
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0019	0.0002	0.0021
Schistosoma mansoni	hypothetical protein	0.0066	0.0331	0.0331
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.0263	0.295
Echinococcus multilocularis	dnaJ subfamily B	0.04	0.2619	0.2619
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0148	0.0892	0.14
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.0542	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0892	0.0892
Plasmodium vivax	JmjC domain containing protein	0.0018	0	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1477	1	1
Echinococcus granulosus	carboxylesterase 5A	0.1477	1	1
Schistosoma mansoni	acetylcholinesterase	0.0249	0.1586	0.1586
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0892	0.0892
Mycobacterium ulcerans	esterase/lipase LipP	0.0148	0.0892	0.5626
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0249	0.1586	0.1586
Brugia malayi	jmjC domain containing protein	0.0185	0.1147	0.1147
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0148	0.0892	0.0892
Mycobacterium tuberculosis	Conserved protein	0.0148	0.0892	0.14
Trichomonas vaginalis	D-aminoacylase, putative	0.0148	0.0892	0.2941
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0185	0.1147	0.1147
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0277	0.0277
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0028	0.0064	0.0064
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0086	0.0086
Toxoplasma gondii	PHD-finger domain-containing protein	0.0019	0.0002	0.0021
Mycobacterium ulcerans	carboxylesterase, LipT	0.0249	0.1586	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0148	0.0892	0.5626
Brugia malayi	Carboxylesterase family protein	0.1477	1	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0263	0.295
Schistosoma mansoni	survival motor neuron protein	0.0096	0.0531	0.0531
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0263	0.295
Loa Loa (eye worm)	hypothetical protein	0.0249	0.1586	0.1586
Brugia malayi	Carboxylesterase family protein	0.0249	0.1586	0.1586
Trichomonas vaginalis	D-aminoacylase, putative	0.0148	0.0892	0.2941
Schistosoma mansoni	hypothetical protein	0.0031	0.0086	0.0086
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0148	0.0892	0.0892
Loa Loa (eye worm)	PHD-finger family protein	0.0057	0.0263	0.0263
Brugia malayi	Pre-SET motif family protein	0.0059	0.0277	0.0277
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.0298	0.0298
Trichomonas vaginalis	D-aminoacylase, putative	0.0148	0.0892	0.2941
Mycobacterium tuberculosis	Probable esterase LipL	0.0148	0.0892	0.14
Schistosoma mansoni	hypothetical protein	0.0031	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0542	0.0542
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0018	0	0.001
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0148	0.0892	0.0892
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0019	0.0002	0.0021
Brugia malayi	Carboxylesterase family protein	0.0249	0.1586	0.1586
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0249	0.1586	0.1586
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0086	0.0086
Brugia malayi	Bromodomain containing protein	0.0057	0.0263	0.0263
Mycobacterium leprae	conserved hypothetical protein	0.0148	0.0892	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0148	0.0892	1
Toxoplasma gondii	ABC1 family protein	0.0148	0.0892	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0249	0.1586	0.1586
Onchocerca volvulus		0.0096	0.0531	0.1563
Loa Loa (eye worm)	carboxylesterase	0.0249	0.1586	0.1586
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0059	0.0277	0.0277
Mycobacterium tuberculosis	Probable lipase LipE	0.0148	0.0892	0.14

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 uM	Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr	ChEMBL.	19796851

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

ChEMBL: CHEMBL1092354

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1119579