TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.578 | Formula: C25H27N5O4S
H donors: 3 H acceptors: 5 LogP: 4.37 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2C)C)[N+](=O)[O-]
InChi: 1S/C25H27N5O4S/c1-16-5-11-22-24(17(16)2)28-23-15-20(30(31)32)10-12-21(23)25(22)27-18-6-8-19(9-7-18)29-35(33,34)14-4-3-13-26/h5-12,15,29H,3-4,13-14,26H2,1-2H3,(H,27,28)
InChiKey: ILPVMFYQKKCARD-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
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0034	0.0241	0.0532
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0018	0.0067	0.0067
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0034	0.0241	0.0241
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0431	0.4538	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0003	0.0003
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0003	0.0003
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0003	0.0007
Echinococcus granulosus	geminin	0.0155	0.1546	0.3407
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0003	0.0007
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0326	0.0326
Brugia malayi	CHE-14 protein	0.0049	0.0405	0.142
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0405	0.0885
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0173	0.0601
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0086	0.1792
Loa Loa (eye worm)	hypothetical protein	0.002	0.0098	0.0209
Brugia malayi	hypothetical protein	0.0042	0.0326	0.1143
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0173	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0173	0.0601
Onchocerca volvulus		0.0056	0.0479	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0018	0.0067	0.0226
Loa Loa (eye worm)	hypothetical protein	0.002	0.0098	0.0209
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0173	1
Schistosoma mansoni	hypothetical protein	0.0155	0.1546	0.3407
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0034	0.0241	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0034	0.0241	0.0532
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0173	0.0601
Trypanosoma brucei	unspecified product	0.0018	0.0067	0.253
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.085
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0326	0.0719
Echinococcus multilocularis	geminin	0.0155	0.1546	0.1546
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0034	0.0241	0.0532
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0173	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0173	0.1565
Brugia malayi	Niemann-Pick C1 protein precursor	0.0114	0.1106	0.3903
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0003	0.0007
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0479	0.1056
Echinococcus multilocularis	ubiquitin specific protease 41	0.0034	0.0241	0.0241
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0003	0.0003
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0098	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0003	0.0007
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0173	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0086	0.1792
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0173	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0003	0.0007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Echinococcus granulosus	dna polymerase kappa	0.0018	0.0067	0.0148
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0405	0.0891
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0241	0.0525
Toxoplasma gondii	ATPase, AAA family protein	0.0011	0	0.5
Brugia malayi	hypothetical protein	0.0273	0.2829	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0003	0.0007
Entamoeba histolytica	hypothetical protein	0.0042	0.0326	0.2949
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0098	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0003	0.0007
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0173	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0003	0.0007
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.085
Echinococcus multilocularis	dna polymerase kappa	0.0018	0.0067	0.0067
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0003	0.0003
Entamoeba histolytica	hypothetical protein	0.0042	0.0326	0.2949
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0003	0.0003
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0431	0.4538	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0003	0.0007
Echinococcus granulosus	survival motor neuron protein 1	0.0273	0.2829	0.6234
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0114	0.1106	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0003	0.0003
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0003	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0405	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0018	0.0067	0.1661
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0173	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0003	0.0007
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0034	0.0241	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0173	0.6079
Onchocerca volvulus		0.0027	0.0173	0.3568
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0479	0.0479
Echinococcus granulosus	Niemann Pick C1 protein	0.0114	0.1106	0.2438
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0034	0.0241	0.0532
Schistosoma mansoni	coup transcription factor	0.0012	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.002	0.0098	0.0209
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0405	0.0885
Trypanosoma brucei	DNA polymerase IV, putative	0.0018	0.0067	0.253
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0018	0.0067	0.0607
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0173	0.1565
Schistosoma mansoni	patched 1	0.0049	0.0405	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0173	0.0374
Schistosoma mansoni	hypothetical protein	0.0056	0.0479	0.1056
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0003	0.0003
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0431	0.4538	1
Echinococcus multilocularis	protein patched	0.0049	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.006	0.0523	0.1147
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0479	0.1684
Trypanosoma brucei	DNA polymerase eta, putative	0.0018	0.0067	0.253
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.085
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0098	0.2933
Schistosoma mansoni	hypothetical protein	0.0042	0.0326	0.0719
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0173	0.1565
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0173	1
Schistosoma mansoni	hypothetical protein	0.0155	0.1546	0.3407
Trypanosoma brucei	DNA polymerase IV, putative	0.0018	0.0067	0.253
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0173	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1106	0.2432
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0405	0.0891
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0173	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0034	0.0241	0.5967
Echinococcus granulosus	dna polymerase eta	0.0018	0.0067	0.0148
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0003	0.0003
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0034	0.0241	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Trichomonas vaginalis	DNA polymerase eta, putative	0.0018	0.0067	0.1661
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0086	0.1792
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0034	0.0241	0.2182
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0003	0.0007
Giardia lamblia	DINP protein human, muc B family	0.0018	0.0067	0.2784
Trypanosoma brucei	DNA polymerase IV, putative	0.0018	0.0067	0.253
Schistosoma mansoni	DNA polymerase eta	0.0018	0.0067	0.0148
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0034	0.0241	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0018	0.0067	0.0226
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0018	0.0067	0.0148
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0003	0.0007
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0241	0.5967
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0173	0.6079
Loa Loa (eye worm)	hypothetical protein	0.002	0.0098	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0431	0.4538	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0018	0.0067	0.0148
Entamoeba histolytica	hypothetical protein	0.0042	0.0326	0.2949
Schistosoma mansoni	hypothetical protein	0.0047	0.0386	0.085
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0098	0.2933
Echinococcus multilocularis	hormone sensitive lipase	0.0431	0.4538	0.4538
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0003	0.0007
Echinococcus granulosus	hormone sensitive lipase	0.0431	0.4538	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0034	0.0241	0.5967
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0018	0.0067	0.0148
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0173	0.6079
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0003	0.0007
Echinococcus multilocularis	expressed conserved protein	0.0107	0.1032	0.1032
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0018	0.0067	0.0141
Loa Loa (eye worm)	hypothetical protein	0.002	0.0098	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0173	0.0374
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0098	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0173	0.5
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0173	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0003	0.0007
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0003	0.0007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Echinococcus multilocularis	survival motor neuron protein 1	0.0273	0.2829	0.2829
Echinococcus multilocularis	dna polymerase eta	0.0018	0.0067	0.0067
Entamoeba histolytica	hypothetical protein	0.0042	0.0326	0.2949
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Echinococcus granulosus	expressed conserved protein	0.0107	0.1032	0.2273
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0116	0.1125	0.2479
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0003	0.0007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0034	0.0241	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0003	0.0007
Echinococcus multilocularis	Niemann Pick C1 protein	0.0163	0.1634	0.1634
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0086	0.1792
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0405	0.0405
Echinococcus granulosus	ubiquitin specific protease 41	0.0034	0.0241	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0273	0.2829	0.6232
Echinococcus multilocularis	Niemann Pick C1 protein	0.0114	0.1106	0.1106
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0173	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0067	0.0141
Echinococcus granulosus	Niemann Pick C1 protein	0.0163	0.1634	0.36
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0067	0.253
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0326	0.0719
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0034	0.0241	0.0241
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0003	0.0007
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0034	0.0241	0.0843

Activities

Activity type	Activity value	Assay description	Source	Reference
Log 1/D50 (functional)	= 4.1	Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice.	ChEMBL.	7069706
Log 1/LD10 (ADMET)	= 4.2	Compound concentration in mole/kg/day lethal to 10% of mice	ChEMBL.	7069706

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: CHEMBL418808

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 176958