TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 830.931 | Formula: C44H50N10O7
H donors: 4 H acceptors: 8 LogP: 5.83 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCNc1ccc2c3c1c(=O)c1ccccc1n3c(=O)n(c2=O)CCN(C)C)CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)[N+](=O)[O-])C(=O)NCCN(C)C
InChi: 1S/C44H50N10O7/c1-49(2)23-20-47-42(57)29-13-16-33(36-38(29)48-32-15-12-27(54(60)61)26-31(32)41(36)56)45-18-8-21-51(5)22-9-19-46-34-17-14-30-39-37(34)40(55)28-10-6-7-11-35(28)53(39)44(59)52(43(30)58)25-24-50(3)4/h6-7,10-17,26,45-46H,8-9,18-25H2,1-5H3,(H,47,57)(H,48,56)
InChiKey: FVGSICQUDWSKAG-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

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
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0117	0.2845	0.5773
Plasmodium vivax	glutathione reductase, putative	0.0051	0.0509	0.5
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0106	0.2465	0.3678
Trypanosoma brucei	DNA polymerase eta, putative	0.0148	0.395	0.3862
Trypanosoma brucei	DNA polymerase IV, putative	0.0064	0.0955	0.0735
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0201	0.5828	0.5828
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0148	0.396	0.3872
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0117	0.2845	0.5773
Brugia malayi	MH2 domain containing protein	0.014	0.3659	0.3659
Trichomonas vaginalis	glutaminase, putative	0.0318	1	1
Loa Loa (eye worm)	glutathione reductase	0.0051	0.0509	0.0509
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0071	0.1206	0.1206
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0165	0.4556	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0608	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0608	0.0608
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0064	0.0955	0.0733
Mycobacterium tuberculosis	Probable reductase	0.0117	0.2845	0.5773
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0244	0.7355	0.7355
Schistosoma mansoni	hypothetical protein	0.018	0.5104	0.5104
Loa Loa (eye worm)	thioredoxin reductase	0.0051	0.0509	0.0509
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0064	0.0955	0.0478
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.2465	0.2465
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.013	0.331	1
Leishmania major	DNA polymerase eta, putative	0.0104	0.2385	0.2013
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Echinococcus granulosus	dna polymerase eta	0.0148	0.395	0.6469
Onchocerca volvulus		0.0277	0.8553	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0064	0.0955	0.1101
Toxoplasma gondii	thioredoxin reductase	0.0051	0.0509	0.0131
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Trypanosoma cruzi	DNA polymerase eta, putative	0.0148	0.395	0.386
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0117	0.2845	0.5773
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1206	0.1206
Toxoplasma gondii	melibiase subfamily protein	0.0106	0.2465	1
Brugia malayi	Melibiase family protein	0.0071	0.1206	0.1206
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.8553	0.84
Mycobacterium tuberculosis	Probable dehydrogenase	0.0117	0.2845	0.5773
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0071	0.1206	0.0278
Giardia lamblia	DINP protein human, muc B family	0.0064	0.0955	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0201	0.5828	0.5828
Mycobacterium tuberculosis	Probable oxidoreductase	0.013	0.331	0.692
Loa Loa (eye worm)	glutaminase	0.0318	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0201	0.5828	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0064	0.0955	0.0735
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.2465	0.2465
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Echinococcus multilocularis	dna polymerase kappa	0.0064	0.0955	0.0838
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0313	0.983	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0148	0.396	0.3702
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0064	0.0955	0.0838
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0064	0.0955	0.5
Brugia malayi	glutathione reductase	0.0051	0.0509	0.0509
Leishmania major	DNA polymerase eta, putative	0.0148	0.395	0.3691
Trypanosoma brucei	unspecified product	0.0064	0.0955	0.0735
Schistosoma mansoni	hypothetical protein	0.018	0.5104	0.5104
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0064	0.0955	0.0838
Plasmodium vivax	thioredoxin reductase, putative	0.0051	0.0509	0.5
Schistosoma mansoni	DNA polymerase eta	0.0148	0.395	0.395
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0064	0.0955	0.0733
Plasmodium falciparum	thioredoxin reductase	0.0051	0.0509	0.5
Mycobacterium ulcerans	hypothetical protein	0.0165	0.4556	0.3981
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0064	0.0955	0.1101
Brugia malayi	glutaminase DH11.1	0.0318	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0104	0.2385	0.2226
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0313	0.983	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0064	0.0955	0.0733
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.3659	0.3659
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0117	0.2845	0.5773
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0201	0.5828	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0064	0.0955	0.0733
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0054	0.0596	0.0358
Echinococcus multilocularis	geminin	0.018	0.5104	0.8639
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0201	0.5828	0.5828
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0608	0.0608
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0071	0.1206	0.1206
Echinococcus granulosus	dna polymerase kappa	0.0064	0.0955	0.0838
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0201	0.5828	0.5828
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0608	0.0608
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.2465	0.2465
Leishmania major	DNA polymerase kappa, putative	0.0064	0.0955	0.0478
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0064	0.0955	0.0955
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0106	0.2465	0.3678
Brugia malayi	Pre-SET motif family protein	0.0244	0.7355	0.7355
Plasmodium falciparum	glutathione reductase	0.0051	0.0509	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.3659	0.3659
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0201	0.5828	0.5828
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0044	0.0253	0.0002
Echinococcus granulosus	geminin	0.018	0.5104	0.8639
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0148	0.396	0.3871
Brugia malayi	ImpB/MucB/SamB family protein	0.0148	0.395	0.395
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0064	0.0955	0.0955
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0313	0.983	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0201	0.5828	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.013	0.331	0.692
Loa Loa (eye worm)	hypothetical protein	0.0148	0.395	0.395
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Brugia malayi	Thioredoxin reductase	0.0051	0.0509	0.0509
Brugia malayi	ImpB/MucB/SamB family protein	0.0064	0.0955	0.0955
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0104	0.2385	0.9595
Trypanosoma brucei	trypanothione reductase	0.0051	0.0509	0.027
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0106	0.2465	0.3678
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.013	0.331	0.692
Echinococcus multilocularis	dna polymerase eta	0.0148	0.395	0.6469
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0064	0.0955	0.0955
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0201	0.5828	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0051	0.0509	0.0268
Leishmania major	mitochondrial DNA polymerase beta	0.0313	0.983	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0064	0.0955	0.0735
Schistosoma mansoni	glutaminase	0.0318	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.2465	0.2465
Mycobacterium ulcerans	glutaminase	0.0318	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0064	0.0955	0.0735

Activities

No activities found for this compound.

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: CHEMBL1196471

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 1161522