TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.373 | Formula: C11H26Cl2N2OS2--
H donors: 3 H acceptors: 1 LogP: 2.16 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCC(NCC(S)(C)C)CNCC(S)(C)C.[Cl-].[Cl-]
InChi: 1S/C11H26N2OS2.2ClH/c1-10(2,15)7-12-5-9(6-14)13-8-11(3,4)16;;/h9,12-16H,5-8H2,1-4H3;2*1H/p-2
InChiKey: PYKDTFDDIGKDQU-UHFFFAOYSA-L

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
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0581	0.0412
Entamoeba histolytica	hypothetical protein	0.0038	0.0248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.007	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0176	0.0199
Entamoeba histolytica	hypothetical protein	0.0038	0.0248	0.5
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0296	0.415	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0078	0.0853	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0362	0.0409
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0362	0.0189
Brugia malayi	jmjC domain containing protein	0.0058	0.0553	0.0625
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0581	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0581	0.3423
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.044	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0248	0.0248
Brugia malayi	jmjC domain containing protein	0.0058	0.0553	0.0625
Onchocerca volvulus	Matrilysin homolog	0.0047	0.0393	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0362	0.0362
Schistosoma mansoni	hypothetical protein	0.003	0.0135	0.0135
Plasmodium falciparum	ataxin-2 like protein, putative	0.0078	0.0853	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0362	0.0189
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0077	0.085	0.0685
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0581	1
Brugia malayi	Angiotensin-converting enzyme family protein	0.0606	0.8847	1
Brugia malayi	Matrixin family protein	0.0052	0.0457	0.0517
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0026	0.007	0.0079
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0581	0.0581
Onchocerca volvulus		0.003	0.0135	0.3431
Schistosoma mansoni	hypothetical protein	0.0033	0.0176	0.0176
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.044	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.1253	0.1416
Schistosoma mansoni	hypothetical protein	0.0033	0.0176	0.0176
Trypanosoma brucei	PAB1-binding protein , putative	0.0078	0.0853	1
Brugia malayi	hypothetical protein	0.005	0.0436	0.0493
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0176	0.0199
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0248	0.0074
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0581	0.0412
Plasmodium vivax	ataxin-2 like protein, putative	0.0078	0.0853	0.5
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.044	0.0268
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.0553	0.0383
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0362	0.0409
Loa Loa (eye worm)	matrixin family protein	0.0047	0.0393	0.0444
Mycobacterium leprae	PROBABLE HYDROLASE	0.0026	0.007	0.5
Schistosoma mansoni	polycystin 1-related	0.0026	0.0071	0.0071
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0362	0.0189
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0553	0.0553
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0362	0.0189
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0077	0.085	0.0685
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0553	0.0553
Schistosoma mansoni	hypothetical protein	0.0033	0.0176	0.0176
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0581	0.0581
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0362	0.0362
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.044	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0248	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.0248	0.0248
Schistosoma mansoni	microtubule-associated protein tau	0.0682	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0248	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0078	0.0853	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.044	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0853	0.0964
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.0553	0.0553
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.044	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.044	0.0497
Schistosoma mansoni	hypothetical protein	0.0035	0.0205	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1253	0.1416
Echinococcus multilocularis	microtubule associated protein 2	0.0682	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0755	0.0853
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.0553	0.0383
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0248	0.0074
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0606	0.8847	1
Brugia malayi	hypothetical protein	0.0038	0.0248	0.0281
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0581	0.3423
Brugia malayi	Hemopexin family protein	0.003	0.0135	0.0152
Schistosoma mansoni	hypothetical protein	0.0033	0.0176	0.0176
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.1253	0.1416
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.0553	0.0383
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0035	0.0205	0.0029
Schistosoma mansoni	hypothetical protein	0.0071	0.0755	0.0755
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0176	0.0199
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.044	0.0268
Trypanosoma cruzi	PAB1-binding protein , putative	0.0078	0.0853	1
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.044	0.5
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.044	0.0268
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.044	0.044
Brugia malayi	MAP kinase sur-1	0.005	0.044	0.0497
Brugia malayi	hypothetical protein	0.0078	0.0853	0.0964
Leishmania major	hypothetical protein, conserved	0.0078	0.0853	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0362	0.0362
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0755	0.0853
Loa Loa (eye worm)	matrixin family protein	0.0052	0.0457	0.0517
Plasmodium falciparum	ataxin-2 like protein, putative	0.0078	0.0853	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0581	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.1253	0.1416
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.0553	0.0383
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0176	0.0199
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0553	0.0625
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0581	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0035	0.0205	0.0029
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0047	0.0393	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Dose (ADMET)	= 0.053 %	Biodistribution in Sprague-Dawley rat thyroid 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.088 %	Biodistribution in Sprague-Dawley rat thyroid 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.15 %	Biodistribution in Sprague-Dawley rat brain 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.24 %	Biodistribution in Sprague-Dawley rat brain 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.3 %	Biodistribution in Sprague-Dawley rats heart 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.309 %	Biodistribution in Sprague-Dawley rat spleen 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.349 %	Biodistribution in Sprague-Dawley rat spleen 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.85 %	Biodistribution in Sprague-Dawley rat stomach 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 0.887 %	Biodistribution in Sprague-Dawley rat heart 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 1.12 %	Biodistribution in Sprague-Dawley rat stomach 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 1.31 %	Biodistribution in Sprague-Dawley rat lungs(2) 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 2.21 %	Biodistribution in Sprague-Dawley rat kidneys(2) 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 2.27 %	Biodistribution in Sprague-Dawley rat lungs(2) 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 2.39 %	Biodistribution in Sprague-Dawley rat kidneys(2) 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 4.46 %	Biodistribution in Sprague-Dawley rat small intestine 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 6.53 %	Biodistribution in Sprague-Dawley rat skin 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 6.72 %	Biodistribution in Sprague-Dawley rat skin 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 9.14 %	Biodistribution in Sprague-Dawley rat blood 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 13.4 %	Biodistribution in Sprague-Dawley rat muscle 2 minutes after intravenousadministration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 14.9 %	Biodistribution in Sprague-Dawley rat muscle 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 16.7 %	Biodistribution in Sprague-Dawley rat liver 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 16.8 %	Biodistribution in Sprague-Dawley rat liver 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 18.1 %	Biodistribution in Sprague-Dawley rat blood 2 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Dose (ADMET)	= 19.5 %	Biodistribution in Sprague-Dawley rat small intestine 15 minutes after intravenous administration, [99mTc]/[125I]IAP ratio)	ChEMBL.	2993617
Free (functional)	= 42.5 %	The human serum protein binding activity of the compound was determined	ChEMBL.	2993617
Partition coefficient (ADMET)	= 64.5	Partition coefficient was determined atpH 7.0.	ChEMBL.	2993617

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: 131335

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 29799