TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 952.12 | Formula: C42H69N19O7
H donors: 6 H acceptors: 11 LogP: -3.96 Rotable bonds: 31
Rule of 5 violations (Lipinski): 4
SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)C([C@H](CC)C)N)CC(=O)N)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)[C@H](CC(=O)N)N)CCCCN
InChi: 1S/C42H69N19O7/c1-4-19-66-21-23-68-24-22-67-20-10-48-40-49-41(58-15-11-56(12-16-58)38(64)33(8-6-7-9-43)60-27-31(52-54-60)30(44)25-35(45)62)51-42(50-40)59-17-13-57(14-18-59)39(65)34(26-36(46)63)61-28-32(53-55-61)37(47)29(3)5-2/h1,27-30,33-34,37H,5-26,43-44,47H2,2-3H3,(H2,45,62)(H2,46,63)(H,48,49,50,51)/t29-,30-,33-,34-,37?/m0/s1
InChiKey: XNFUEECLJFOZKJ-GHKLNGPTSA-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
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0017	0.0007	0.0027
Mycobacterium ulcerans	thymidylate kinase	0.007	0.065	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0112	0.1158	0.8844
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0017	0.0007	0.0027
Brugia malayi	Thioredoxin reductase	0.0049	0.0396	0.6092
Schistosoma mansoni	hypothetical protein	0.007	0.065	0.3364
Echinococcus multilocularis	geminin	0.0176	0.1932	0.1932
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0017	0.0007	0.0113
Plasmodium falciparum	thymidylate kinase	0.007	0.065	1
Leishmania major	trypanothione reductase	0.0049	0.0396	0.1443
Plasmodium vivax	thymidylate kinase, putative	0.007	0.065	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0017	0.0007	0.0038
Leishmania major	thymidine kinase, putative	0.0243	0.2744	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0017	0.0007	0.0007
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0027	0.0134	0.049
Plasmodium falciparum	thioredoxin reductase	0.0017	0.0007	0.0113
Toxoplasma gondii	thymidylate kinase	0.007	0.065	1
Trichomonas vaginalis	thymidine kinase, putative	0.0243	0.2744	1
Schistosoma mansoni	hypothetical protein	0.0176	0.1932	1
Entamoeba histolytica	thymidine kinase, putative	0.0243	0.2744	1
Plasmodium falciparum	glutathione reductase	0.0049	0.0396	0.6092
Echinococcus granulosus	thymidylate kinase	0.007	0.065	0.3364
Loa Loa (eye worm)	thymidylate kinase	0.007	0.065	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0017	0.0007	0.0038
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0017	0.0007	0.0113
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0017	0.0007	0.0027
Trypanosoma cruzi	thymidylate kinase, putative	0.007	0.065	0.2369
Trichomonas vaginalis	thymidylate kinase, putative	0.007	0.065	0.2348
Mycobacterium tuberculosis	Probable oxidoreductase	0.0124	0.1309	1
Trypanosoma brucei	thymidylate kinase, putative	0.007	0.065	0.2369
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.0396	0.0396
Schistosoma mansoni	thymidylate kinase	0.007	0.065	0.3364
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0007	0.0027
Mycobacterium tuberculosis	Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK)	0.007	0.065	0.4965
Giardia lamblia	Thymidine kinase	0.0243	0.2744	1
Giardia lamblia	CDC8	0.007	0.065	0.2348
Trichomonas vaginalis	thymidine kinase, putative	0.0243	0.2744	1
Loa Loa (eye worm)	glutathione reductase	0.0049	0.0396	0.6092
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.0396	0.2049
Trypanosoma brucei	thymidine kinase	0.0243	0.2744	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.0396	0.3025
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Plasmodium falciparum	glutathione reductase	0.0017	0.0007	0.0113
Treponema pallidum	thymidylate kinase (tmk)	0.007	0.065	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0112	0.1158	0.8844
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0017	0.0007	0.0113
Plasmodium vivax	glutathione reductase, putative	0.0049	0.0396	0.6092
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0007	0.0027
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0124	0.1309	1
Leishmania major	hypothetical protein, conserved	0.0027	0.0134	0.049
Toxoplasma gondii	NADPH-glutathione reductase	0.0017	0.0007	0.0113
Trypanosoma cruzi	trypanothione reductase, putative	0.0017	0.0007	0.0027
Toxoplasma gondii	thioredoxin reductase	0.0049	0.0396	0.6092
Brugia malayi	thymidylate kinase	0.007	0.065	1
Echinococcus granulosus	geminin	0.0176	0.1932	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0017	0.0007	0.0113
Trypanosoma brucei	thymidylate kinase, putative	0.007	0.065	0.2369
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0027	0.0134	0.049
Trypanosoma brucei	trypanothione reductase	0.0049	0.0396	0.1443
Trichomonas vaginalis	thymidylate kinase, putative	0.007	0.065	0.2348
Echinococcus multilocularis	thymidylate kinase	0.007	0.065	0.065
Mycobacterium tuberculosis	Probable reductase	0.0112	0.1158	0.8844
Trichomonas vaginalis	thymidine kinase, putative	0.0243	0.2744	1
Schistosoma mansoni	thymidylate kinase	0.007	0.065	0.3364
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0112	0.1158	0.8844
Schistosoma mansoni	hypothetical protein	0.0176	0.1932	1
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.0396	0.6092
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.0396	0.6092
Leishmania major	thymidylate kinase-like protein	0.007	0.065	0.2369
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0124	0.1309	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.0396	0.1443
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0017	0.0007	0.0027
Trypanosoma cruzi	thymidine kinase, putative	0.0243	0.2744	1
Trypanosoma cruzi	thymidylate kinase, putative	0.007	0.065	0.2369
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0017	0.0007	0.0027
Onchocerca volvulus	Putative thymidylate kinase	0.007	0.065	0.5
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0112	0.1158	0.7703
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Plasmodium falciparum	thioredoxin reductase	0.0049	0.0396	0.6092
Mycobacterium tuberculosis	Probable dehydrogenase	0.0112	0.1158	0.8844
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0017	0.0007	0.0113
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0112	0.1158	0.8844
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0017	0.0007	0.0056
Chlamydia trachomatis	thymidylate kinase	0.007	0.065	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Trypanosoma cruzi	thymidine kinase, putative	0.0243	0.2744	1
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.007	0.065	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0007	0.0113
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0017	0.0007	0.0027
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0017	0.0007	0.0027
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0124	0.1309	1
Brugia malayi	glutathione reductase	0.0049	0.0396	0.6092

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1735208

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1558649