TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 740.813 | Formula: C32H48N14O7
H donors: 3 H acceptors: 11 LogP: -2.17 Rotable bonds: 23
Rule of 5 violations (Lipinski): 3
SMILES: OCCc1nnn(c1)CC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)Cn1nnc(c1)CCO
InChi: 1S/C32H48N14O7/c1-2-16-51-18-20-53-21-19-52-17-5-33-30-34-31(43-10-6-41(7-11-43)28(49)24-45-22-26(3-14-47)37-39-45)36-32(35-30)44-12-8-42(9-13-44)29(50)25-46-23-27(4-15-48)38-40-46/h1,22-23,47-48H,3-21,24-25H2,(H,33,34,35,36)
InChiKey: AUBPKGGBDDBMOV-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

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
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0079	0.1162	0.2722
Schistosoma mansoni	acetylcholinesterase	0.0085	0.1286	0.1286
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0079	0.1162	0.2722
Mycobacterium ulcerans	oxidoreductase	0.007	0.0972	0.756
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0079	0.1162	0.5
Trypanosoma brucei	prostaglandin f synthase	0.007	0.0972	0.2278
Echinococcus multilocularis	acetylcholinesterase	0.0503	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0503	1	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0079	0.1162	0.9033
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0085	0.1286	0.1286
Echinococcus granulosus	aldo keto reductase	0.007	0.0972	0.0972
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Loa Loa (eye worm)	oxidoreductase	0.007	0.0972	0.0972
Echinococcus multilocularis	aldo keto reductase	0.007	0.0972	0.0972
Leishmania major	aldo-keto reductase-like protein	0.007	0.0972	0.2278
Echinococcus multilocularis	para nitrobenzyl esterase	0.0085	0.1286	0.1286
Giardia lamblia	Aldose reductase	0.007	0.0972	0.837
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0079	0.1162	0.2722
Mycobacterium tuberculosis	Probable oxidoreductase	0.007	0.0972	0.2278
Trichomonas vaginalis	aldo/keto reductase, putative	0.007	0.0972	0.756
Onchocerca volvulus		0.0085	0.1286	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0079	0.1162	0.0575
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0058	0.0725	0.0725
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Echinococcus multilocularis	aldehyde reductase	0.005	0.055	0.055
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Echinococcus granulosus	aldehyde reductase	0.005	0.055	0.055
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0079	0.1162	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0503	1	1
Brugia malayi	glutathione reductase	0.0228	0.4268	0.4268
Toxoplasma gondii	NADPH-glutathione reductase	0.0079	0.1162	0.0575
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0503	1	1
Echinococcus granulosus	aldo keto reductase	0.007	0.0972	0.0972
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Entamoeba histolytica	aldose reductase, putative	0.007	0.0972	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0079	0.1162	0.1162
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0085	0.1286	0.3014
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0085	0.1286	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0085	0.1286	0.1286
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Brugia malayi	Carboxylesterase family protein	0.0085	0.1286	0.1286
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Schistosoma mansoni	pol-related	0.007	0.0972	0.0972
Mycobacterium tuberculosis	Probable oxidoreductase	0.0079	0.1162	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Toxoplasma gondii	thioredoxin reductase	0.0228	0.4268	1
Entamoeba histolytica	aldose reductase, putative	0.007	0.0972	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0079	0.1162	0.2722
Echinococcus granulosus	thioredoxin glutathione reductase	0.0228	0.4268	0.4268
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0079	0.1162	0.1162
Trichomonas vaginalis	mercuric reductase, putative	0.0079	0.1162	0.9033
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Echinococcus granulosus	BC026374 protein S09 family	0.0085	0.1286	0.1286
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0079	0.1162	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Echinococcus multilocularis	aldo keto reductase	0.007	0.0972	0.0972
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0079	0.1162	0.9033
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0079	0.1162	0.2722
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0079	0.1162	0.1162
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0085	0.1286	0.3014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Schistosoma mansoni	BC026374 protein (S09 family)	0.0085	0.1286	0.1286
Loa Loa (eye worm)	hypothetical protein	0.007	0.0972	0.0972
Loa Loa (eye worm)	oxidoreductase	0.007	0.0972	0.0972
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1286	0.1286
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.007	0.0972	0.2278
Schistosoma mansoni	gliotactin	0.0085	0.1286	0.1286
Trypanosoma cruzi	aldo-keto reductase	0.007	0.0972	0.2278
Trichomonas vaginalis	glutathione reductase, putative	0.0079	0.1162	0.9033
Loa Loa (eye worm)	oxidoreductase	0.007	0.0972	0.0972
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Brugia malayi	hypothetical protein	0.0085	0.1286	0.1286
Schistosoma mansoni	aldo-keto reductase	0.007	0.0972	0.0972
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.007	0.0972	0.0972
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Echinococcus granulosus	hypothetical protein	0.007	0.0972	0.0972
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Brugia malayi	Carboxylesterase family protein	0.0085	0.1286	0.1286
Loa Loa (eye worm)	acetylcholinesterase 1	0.0503	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Leishmania major	trypanothione reductase	0.0228	0.4268	1
Treponema pallidum	NADH oxidase	0.0079	0.1162	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0503	1	1
Loa Loa (eye worm)	carboxylesterase	0.0085	0.1286	0.1286
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1286	0.1286
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0228	0.4268	0.4268
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.007	0.0972	0.0972
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0058	0.0725	0.0725
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Echinococcus multilocularis	neuroligin	0.0085	0.1286	0.1286
Trypanosoma brucei	trypanothione reductase	0.0228	0.4268	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.007	0.0972	0.756
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.007	0.0972	0.756
Echinococcus granulosus	acetylcholinesterase	0.0503	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0085	0.1286	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.007	0.0972	0.2278
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0079	0.1162	0.2722
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.007	0.0972	0.2278
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Brugia malayi	Carboxylesterase family protein	0.0085	0.1286	0.1286
Entamoeba histolytica	aldose reductase, putative	0.007	0.0972	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.007	0.0972	0.756
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0079	0.1162	0.5
Onchocerca volvulus		0.0085	0.1286	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0085	0.1286	0.3014
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0085	0.1286	0.1286
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Trichomonas vaginalis	spcc417.12 protein, putative	0.0085	0.1286	1
Onchocerca volvulus		0.0085	0.1286	1
Plasmodium vivax	glutathione reductase, putative	0.0228	0.4268	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.007	0.0972	0.0972
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0079	0.1162	0.2722
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Echinococcus multilocularis	acetylcholinesterase	0.0503	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0228	0.4268	0.4268
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0228	0.4268	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.007	0.0972	0.0972
Trypanosoma cruzi	trypanothione reductase, putative	0.0228	0.4268	1
Loa Loa (eye worm)	hypothetical protein	0.0503	1	1
Echinococcus multilocularis	aldo keto reductase	0.007	0.0972	0.0972
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Brugia malayi	Carboxylesterase family protein	0.0085	0.1286	0.1286
Onchocerca volvulus		0.0085	0.1286	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0079	0.1162	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0079	0.1162	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Brugia malayi	Carboxylesterase family protein	0.0503	1	1
Plasmodium falciparum	glutathione reductase	0.0228	0.4268	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.007	0.0972	0.6903
Schistosoma mansoni	aldo-keto reductase	0.007	0.0972	0.0972
Loa Loa (eye worm)	glutathione reductase	0.0228	0.4268	0.4268
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0079	0.1162	0.1162
Echinococcus multilocularis	aldo keto reductase	0.007	0.0972	0.0972
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0079	0.1162	0.2722
Giardia lamblia	Aldose reductase	0.007	0.0972	0.837
Plasmodium falciparum	thioredoxin reductase	0.0228	0.4268	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0079	0.1162	0.2722
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0079	0.1162	0.9033
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.007	0.0972	0.756
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Leishmania major	prostaglandin f synthase, putative	0.007	0.0972	0.2278
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0085	0.1286	0.1286
Loa Loa (eye worm)	oxidoreductase	0.007	0.0972	0.0972
Trypanosoma cruzi	trypanothione reductase, putative	0.0079	0.1162	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1286	0.1286
Echinococcus granulosus	neuroligin	0.0085	0.1286	0.1286
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0079	0.1162	0.2722
Loa Loa (eye worm)	carboxylesterase	0.0503	1	1
Echinococcus granulosus	acetylcholinesterase	0.0503	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.007	0.0972	0.0972
Brugia malayi	Thioredoxin reductase	0.0228	0.4268	0.4268
Trichomonas vaginalis	aldo-keto reductase, putative	0.007	0.0972	0.756
Onchocerca volvulus		0.0085	0.1286	1
Echinococcus granulosus	aldo keto reductase	0.007	0.0972	0.0972
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0085	0.1286	0.1286
Loa Loa (eye worm)	carboxylesterase	0.0085	0.1286	0.1286
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0079	0.1162	0.2722
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.007	0.0972	0.0972
Loa Loa (eye worm)	oxidoreductase	0.007	0.0972	0.0972
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1286	0.1286
Trypanosoma brucei	aldo-keto reductase, putative	0.007	0.0972	0.2278
Trichomonas vaginalis	aldo/keto reductase, putative	0.007	0.0972	0.756
Plasmodium vivax	thioredoxin reductase, putative	0.0228	0.4268	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1887489

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1585266