TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.352 | Formula: C16H28Cl2N8O2
H donors: 4 H acceptors: 4 LogP: -0.64 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: NCCCC[C@@H](CC(=O)N(C1CN=C(NC1=O)Nc1ncccn1)C)N.Cl.Cl
InChi: 1S/C16H26N8O2.2ClH/c1-24(13(25)9-11(18)5-2-3-6-17)12-10-21-16(22-14(12)26)23-15-19-7-4-8-20-15;;/h4,7-8,11-12H,2-3,5-6,9-10,17-18H2,1H3,(H2,19,20,21,22,23,26);2*1H/t11-,12?;;/m0../s1
InChiKey: YRLFQXOPWSPGLI-VWTXCZJDSA-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 brucei	isocitrate dehydrogenase, putative	0.0196	0.0649	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0131	0.0364	0.0445
Brugia malayi	N-terminal motif family protein	0.0187	0.0612	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0731	0.3016	0.2986
Brugia malayi	MH1 domain containing protein	0.0073	0.0104	0.0062
Brugia malayi	RNA recognition motif domain containing protein	0.1895	0.8166	0.8158
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0196	0.0649	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0731	0.3016	0.2986
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0266	0.0224
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.1895	0.8166	0.8158
Brugia malayi	MH2 domain containing protein	0.1926	0.8301	0.8294
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0196	0.0649	0.0795
Echinococcus multilocularis	smad	0.0131	0.0364	0.0445
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0196	0.0649	0.0609
Brugia malayi	MH2 domain containing protein	0.0131	0.0364	0.0322
Brugia malayi	hypothetical protein	0.0109	0.0266	0.0224
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0059	0.0043	0.0052
Schistosoma mansoni	Smad4	0.0131	0.0364	0.0445
Schistosoma mansoni	smad1 5 8 and	0.0131	0.0364	0.0445
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0196	0.0649	0.0795
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0187	0.0612	0.5295
Echinococcus granulosus	GPCR family 2	0.0731	0.3016	0.3694
Schistosoma mansoni	Smad4	0.0059	0.0043	0.0052
Echinococcus granulosus	mothers against decapentaplegic 6	0.0059	0.0043	0.0052
Loa Loa (eye worm)	MH1 domain-containing protein	0.0131	0.0364	0.0322
Loa Loa (eye worm)	hypothetical protein	0.231	1	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0196	0.0649	1
Echinococcus multilocularis	microtubule associated protein 2	0.0692	0.2844	0.3483
Brugia malayi	TAR-binding protein	0.1895	0.8166	0.8158
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0196	0.0649	1
Schistosoma mansoni	smad	0.0131	0.0364	0.0445
Echinococcus multilocularis	isocitrate dehydrogenase	0.0196	0.0649	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0302	0.1117	0.1079
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0731	0.3016	0.3694
Echinococcus granulosus	mothers against decapentaplegic 2	0.0059	0.0043	0.0052
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.0364	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0612	0.0571
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0731	0.3016	0.3694
Echinococcus granulosus	microtubule associated protein 2	0.0692	0.2844	0.3483
Echinococcus granulosus	Smad4	0.0131	0.0364	0.0445
Schistosoma mansoni	hypothetical protein	0.1579	0.6767	0.8288
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0059	0.0043	0.0052
Schistosoma mansoni	tar DNA-binding protein	0.1895	0.8166	1
Schistosoma mansoni	smad1 5 8 and	0.0131	0.0364	0.0445
Brugia malayi	Latrophilin receptor protein 2	0.0731	0.3016	0.2986
Loa Loa (eye worm)	nuclear factor I	0.0073	0.0104	0.0062
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0196	0.0649	0.0795
Schistosoma mansoni	Smad4	0.0059	0.0043	0.0052
Brugia malayi	MH1 domain containing protein	0.0073	0.0104	0.0062
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0131	0.0364	0.0445
Schistosoma mansoni	tar DNA-binding protein	0.1895	0.8166	1
Schistosoma mansoni	smad	0.0059	0.0043	0.0052
Echinococcus multilocularis	tar DNA binding protein	0.1895	0.8166	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0196	0.0649	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.231	1	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0196	0.0649	1
Brugia malayi	Isocitrate dehydrogenase	0.0196	0.0649	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0104	0.0062
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0131	0.0364	0.0445
Loa Loa (eye worm)	Smad1	0.0131	0.0364	0.0322
Loa Loa (eye worm)	MH2 domain-containing protein	0.1926	0.8301	0.8294
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0196	0.0649	0.0795
Schistosoma mansoni	hypothetical protein	0.0731	0.3016	0.3694
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0196	0.0649	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0731	0.3016	0.3694
Schistosoma mansoni	hypothetical protein	0.0731	0.3016	0.3694
Loa Loa (eye worm)	TAR-binding protein	0.1895	0.8166	0.8158
Brugia malayi	latrophilin 2 splice variant baaae	0.1579	0.6767	0.6754
Brugia malayi	MH2 domain containing protein	0.0131	0.0364	0.0322
Loa Loa (eye worm)	RNA binding protein	0.1895	0.8166	0.8158
Brugia malayi	hypothetical protein	0.007	0.0095	0.0053
Echinococcus multilocularis	Smad4	0.0131	0.0364	0.0445
Brugia malayi	isocitrate dehydrogenase	0.0196	0.0649	0.0609
Schistosoma mansoni	microtubule-associated protein tau	0.0692	0.2844	0.3483
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0196	0.0649	0.0795
Brugia malayi	MH1 domain containing protein	0.0131	0.0364	0.0322
Brugia malayi	Smad1	0.0131	0.0364	0.0322
Brugia malayi	Calcitonin receptor-like protein seb-1	0.231	1	1
Schistosoma mansoni	tar DNA-binding protein	0.1895	0.8166	1
Brugia malayi	MH1 domain containing protein	0.0131	0.0364	0.0322
Onchocerca volvulus		0.0302	0.1117	1
Loa Loa (eye worm)	hypothetical protein	0.1579	0.6767	0.6754
Echinococcus granulosus	mothers against decapentaplegic 5	0.0131	0.0364	0.0445
Schistosoma mansoni	tar DNA-binding protein	0.1895	0.8166	1
Schistosoma mansoni	tar DNA-binding protein	0.1895	0.8166	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0196	0.0649	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0131	0.0364	0.0445
Echinococcus granulosus	smad	0.0131	0.0364	0.0445
Toxoplasma gondii	isocitrate dehydrogenase	0.0196	0.0649	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0196	0.0649	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0196	0.0649	0.0795
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0731	0.3016	0.3694
Loa Loa (eye worm)	transcription factor SMAD2	0.1926	0.8301	0.8294
Echinococcus multilocularis	GPCR, family 2	0.0731	0.3016	0.3694
Echinococcus granulosus	tar DNA binding protein	0.1895	0.8166	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0731	0.3016	0.2986
Brugia malayi	RNA binding protein	0.1895	0.8166	0.8158
Brugia malayi	hypothetical protein	0.0302	0.1117	0.1079
Schistosoma mansoni	hypothetical protein	0.0731	0.3016	0.3694
Schistosoma mansoni	hypothetical protein	0.0731	0.3016	0.3694
Schistosoma mansoni	smad1 5 8 and	0.0131	0.0364	0.0445

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1 uM	Inhibitory activity tested against procaryotic translation in E. coli S30 Extract System	ChEMBL.	12873484

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Escherichia coli	ChEMBL23	12873484

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: CHEMBL3215983

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1862425