TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.626 | Formula: C17H37N3S2
H donors: 1 H acceptors: 0 LogP: 2.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(CN(CCN1CCCCC1)CCNCC(S)(C)C)(S)C
InChi: 1S/C17H37N3S2/c1-16(2,21)14-18-8-11-20(15-17(3,4)22)13-12-19-9-6-5-7-10-19/h18,21-22H,5-15H2,1-4H3
InChiKey: DCJIHGVAJPYZFR-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 leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0102	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0102	0.1683
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.02	0.1176
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0567	0.0669
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.02	0.02
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0046	0.0272
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0567	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0102	0.3977
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0046	0.0046
Echinococcus granulosus	microtubule associated protein 2	0.0678	0.8481	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.02	0.0236
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0102	0.1683
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0567	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.02	0.1176
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0046	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0567	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0058	0.0068
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0058	0.0068
Toxoplasma gondii	cell-cycle-associated protein kinase, putative	0.0217	0.2587	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0046	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0046	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0058	0.0068
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0058	0.034
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0102	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0102	0.0598
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0102	0.1394
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0102	0.3977
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0102	0.1683
Brugia malayi	ecdysteroid receptor	0.002	0.0058	0.034
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0058	0.0068
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0046	0.0055
Brugia malayi	Protein kinase domain containing protein	0.0016	0.0008	0.0045
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0058	0.034
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0058	0.0058
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0058	0.0068
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0256	0.0302
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0058	0.0068
Entamoeba histolytica	hypothetical protein	0.0035	0.0256	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0058	0.0068
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0058	0.034
Echinococcus multilocularis	GPCR, family 2	0.0031	0.02	0.02
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0058	0.0058
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0058	0.0068
Echinococcus granulosus	mitogen activated protein kinase 15	0.0016	0.0008	0.0009
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0026	0.022
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.02	0.02
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0233	0.2783	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.02	0.0236
Brugia malayi	nuclear receptor NHR-88	0.002	0.0058	0.034
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0155
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0058	0.0058
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0102	0.1394
Onchocerca volvulus		0.0023	0.0102	0.0267
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0256	0.0302
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0046	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0058	0.0068
Schistosoma mansoni	microtubule-associated protein tau	0.0678	0.8481	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0567	0.0669
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0058	0.034
Schistosoma mansoni	hypothetical protein	0.0031	0.02	0.0236
Schistosoma mansoni	hypothetical protein	0.0031	0.02	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1704	1
Echinococcus multilocularis	microtubule associated protein 2	0.0678	0.8481	0.8481
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0102	0.0598
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0016	0.0008	0.0045
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0046	0.0272
Plasmodium falciparum	MO15-related protein kinase	0.0233	0.2783	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0016	0.0008	0.0299
Schistosoma mansoni	coup transcription factor	0.002	0.0058	0.0068
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0046	0.0046
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0058	0.0068
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0058	0.034
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0058	0.034
Onchocerca volvulus		0.0148	0.1704	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0661	0.3878
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0102	0.1394
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0046	0.0055
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0046	0.0368
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0567	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0155
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Entamoeba histolytica	protein kinase domain containing protein	0.0016	0.0008	0.0299
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0016	0.0008	0.0009
Echinococcus multilocularis	cyclin dependent kinase 9	0.0016	0.0008	0.0008
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0058	0.0068
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0046	1
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0058	0.0068
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0046	0.1812
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0058	0.034
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0046	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0567	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0102	0.3977
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0058	0.0068
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0058	0.034
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0016	0.0008	0.0045
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.1057	0.6206
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0256	0.0256
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0567	0.0669
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0046	1
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0058	0.034
Trypanosoma brucei	unspecified product	0.0019	0.0046	1
Brugia malayi	Cell division protein kinase 2	0.0016	0.0008	0.0045
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.1057	0.6206
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0058	0.0068
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0058	0.0068
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0046	0.0046
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Brugia malayi	steroid hormone receptor	0.002	0.0058	0.034
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0058	0.034
Schistosoma mansoni	hypothetical protein	0.0031	0.02	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0102	0.0598
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0058	0.034
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0046	0.058
Entamoeba histolytica	hypothetical protein	0.0035	0.0256	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0058	0.034
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0058	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0058	0.034
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0026	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0058	0.0068
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.1057	0.6206
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0046	0.0055
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0046	1
Schistosoma mansoni	hypothetical protein	0.0031	0.02	0.0236
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0058	0.0058
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0058	0.034
Schistosoma mansoni	hypothetical protein	0.0035	0.0256	0.0302
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0016	0.0008	0.0045
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0058	0.0058
Schistosoma mansoni	hypothetical protein	0.0067	0.0661	0.0779
Brugia malayi	hypothetical protein	0.0035	0.0256	0.1503
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0058	0.0058
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0058	0.0068
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0046	0.0272
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0016	0.0008	0.0009
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Brugia malayi	nuclear hormone receptor	0.002	0.0058	0.034
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1057	0.6206
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0102	0.1394
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0058	0.034
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0155
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0016	0.0008	0.0008
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0046	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0058	0.034
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0046	0.0692
Schistosoma mansoni	protein kinase	0.0016	0.0008	0.0009
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0046	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0046	0.058
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0102	0.1394
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0058	0.034
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0046	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0046	0.0055
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.02	0.1176
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0102	0.0598
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0058	0.0068
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0058	0.034
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0058	0.034
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0058	0.0068
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0058	0.034
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0026	0.0068
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0102	0.1394
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0046	0.0692
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0046	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0102	0.0598
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0058	0.0068
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0102	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0661	0.3878
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0058	0.034
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0155
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Schistosoma mansoni	serine/threonine protein kinase	0.0016	0.0008	0.0009
Entamoeba histolytica	hypothetical protein	0.0035	0.0256	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0046	0.0055
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0567	1
Echinococcus granulosus	cyclin dependent kinase 9	0.0016	0.0008	0.0009
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0058	0.0058
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0058	0.0058
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0016	0.0008	0.0008
Brugia malayi	hypothetical protein	0.0148	0.1704	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0102	0.1394
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0046	0.0055
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0046	0.0692
Entamoeba histolytica	hypothetical protein	0.0035	0.0256	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0058	0.034
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0058	0.0068
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0102	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0102	0.1583
Schistosoma mansoni	serine/threonine kinase	0.0016	0.0008	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0031	0.02	0.1176
Loa Loa (eye worm)	haspin protein kinase	0.0016	0.0008	0.0045
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0102	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0026	0.0155
Echinococcus granulosus	GPCR family 2	0.0031	0.02	0.0236
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0046	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0058	0.034
Loa Loa (eye worm)	hypothetical protein	0.002	0.0058	0.034
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0046	0.0368
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0058	0.034
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0046	0.0272

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 74.8 %	DNA cleavage activity assessed as conversion of supercoiled pUC19 plasmid to nicked form at pH 7 after 24 hrs	ChEMBL.	17369043

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

No external resources registered for this compound

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 429805