TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 246.376 | Formula: C9H22N6S
H donors: 4 H acceptors: 0 LogP: -0.39 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NCCCSCCCCNC(=N)N
InChi: 1S/C9H22N6S/c10-8(11)14-4-1-2-6-16-7-3-5-15-9(12)13/h1-7H2,(H4,10,11,14)(H4,12,13,15)
InChiKey: XURRNBSODMWJJF-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
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0311	0.0387
Leishmania major	4-coumarate:coa ligase-like protein	0.0051	0.0484	0.0602
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0283	0.0352
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0038	0.0311	0.5
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0074	0.0799	0.0799
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0608	0.8032	0.8032
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0608	0.8032	1
Mycobacterium ulcerans	hypothetical protein	0.0051	0.0484	0.6057
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0074	0.0799	0.0995
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0307	0.0307
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0608	0.8032	0.8032
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0307	0.0307
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0074	0.0799	0.0799
Echinococcus multilocularis	microtubule associated protein 2	0.0754	1	1
Plasmodium falciparum	basic transcription factor 3b, putative	0.0038	0.0316	0.0393
Brugia malayi	AMP-binding enzyme family protein	0.0051	0.0484	0.0602
Schistosoma mansoni	isocitrate dehydrogenase	0.0074	0.0799	0.0799
Entamoeba histolytica	transcription factor BTF3, putative	0.0038	0.0316	0.3952
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0283	0.0352
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0608	0.8032	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0074	0.0799	0.0799
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0074	0.0799	1
Schistosoma mansoni	unc-13 (munc13)	0.0074	0.0799	0.0799
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0608	0.8032	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0283	0.0352
Brugia malayi	Probable isocitrate dehydrogenase	0.0074	0.0799	0.0995
Loa Loa (eye worm)	ICD-1 protein	0.0038	0.0316	0.0393
Mycobacterium ulcerans	acyl-CoA synthetase	0.0051	0.0484	0.6057
Leishmania major	basic transcription factor 3a, putative	0.0038	0.0316	0.0393
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0051	0.0484	0.6057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0608	0.8032	0.8032
Schistosoma mansoni	transcription factor btf3	0.0038	0.0316	0.0316
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0316	0.3952
Echinococcus multilocularis	isocitrate dehydrogenase	0.0608	0.8032	0.8032
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0036	0.0283	0.0352
Brugia malayi	AMP-binding enzyme family protein	0.0051	0.0484	0.0602
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0074	0.0799	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0051	0.0484	0.6057
Brugia malayi	AMP-binding enzyme family protein	0.0051	0.0484	0.0602
Schistosoma mansoni	hypothetical protein	0.0038	0.0307	0.0307
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0608	0.8032	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0608	0.8032	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0307	0.3837
Leishmania major	isocitrate dehydrogenase, putative	0.0074	0.0799	0.0995
Entamoeba histolytica	hypothetical protein	0.0038	0.0307	0.3837
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0074	0.0799	0.0995
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0316	0.3952
Entamoeba histolytica	hypothetical protein	0.0038	0.0307	0.3837
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0608	0.8032	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0484	0.0602
Schistosoma mansoni	microtubule-associated protein tau	0.0754	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0038	0.0311	0.0387
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0608	0.8032	1
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0074	0.0799	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0038	0.0316	0.0393
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0608	0.8032	0.8032
Mycobacterium tuberculosis	Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH)	0.0074	0.0799	0.0995
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0051	0.0484	0.6057
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0038	0.0311	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0484	0.0602
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0051	0.0484	0.6057
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0051	0.0484	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0311	0.0387
Leishmania major	4-coumarate:coa ligase-like protein	0.0051	0.0484	0.0602
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0311	0.0387
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0608	0.8032	0.8032
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0799	0.0995
Mycobacterium ulcerans	acyl-CoA synthetase	0.0051	0.0484	0.6057
Toxoplasma gondii	NAC domain-containing protein	0.0038	0.0316	0.0393
Entamoeba histolytica	hypothetical protein	0.0038	0.0316	0.3952
Entamoeba histolytica	hypothetical protein	0.0038	0.0307	0.3837
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0074	0.0799	0.0995
Echinococcus multilocularis	transcription factor btf3	0.0038	0.0316	0.0316
Onchocerca volvulus		0.0051	0.0484	1
Brugia malayi	Probable isocitrate dehydrogenase	0.0074	0.0799	0.0995
Entamoeba histolytica	acyl-coA synthetase, putative	0.0051	0.0484	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0311	0.0387
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0608	0.8032	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0307	0.0307
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0051	0.0484	0.0602
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0484	0.0602
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0608	0.8032	0.8032
Brugia malayi	isocitrate dehydrogenase	0.0608	0.8032	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0051	0.0484	0.6057
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0484	0.0602
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0051	0.0484	0.6057
Leishmania major	4-coumarate:coa ligase-like protein	0.0051	0.0484	0.0602
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0051	0.0484	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0311	0.0387
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0074	0.0799	0.0995
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0074	0.0799	0.0799
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0316	0.3952
Toxoplasma gondii	isocitrate dehydrogenase	0.0608	0.8032	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0038	0.0316	0.0393
Brugia malayi	beta-NAC-like protein	0.0038	0.0316	0.0393
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0074	0.0799	0.0799
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0074	0.0799	1
Echinococcus granulosus	transcription factor btf3	0.0038	0.0316	0.0316
Trypanosoma cruzi	transcription factor btf3, putative	0.0038	0.0316	0.0393
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0074	0.0799	1
Plasmodium falciparum	acyl-CoA synthetase	0.0038	0.0311	0.0387
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0608	0.8032	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0038	0.0316	0.0393
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0051	0.0484	0.6057
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0608	0.8032	1
Brugia malayi	Isocitrate dehydrogenase	0.0608	0.8032	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0038	0.0311	0.389
Brugia malayi	hypothetical protein	0.0038	0.0307	0.0382

Activities

Activity type	Activity value	Assay description	Source	Reference
Growth inhibition (functional)		Growth inhibition was measured against CHO cell line.	ChEMBL.	7636868
Growth inhibition (functional)	0	Growth inhibition was measured against CHO cell line.	ChEMBL.	7636868
IC50 (binding)	= 48 uM	In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.	ChEMBL.	7636868
IC50 (binding)	= 48 uM	In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.	ChEMBL.	7636868

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: CHEMBL106117

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 172411