TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.566 | Formula: C23H29N4O3S+
H donors: 4 H acceptors: 3 LogP: 1.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCC1NC(=O)CNC(=O)c2cc(NC1=O)ccc2C[S+](c1ccccc1)C
InChi: 1S/C23H28N4O3S/c1-31(18-7-3-2-4-8-18)15-16-10-11-17-13-19(16)22(29)25-14-21(28)27-20(23(30)26-17)9-5-6-12-24/h2-4,7-8,10-11,13,20H,5-6,9,12,14-15,24H2,1H3,(H2-,25,26,27,28,29,30)/p+1
InChiKey: UKFKSUWFKBRRJK-UHFFFAOYSA-O

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	nuclear receptor 2DBD gamma	0.0205	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0034	0.0705	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0205	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0205	1	1
Brugia malayi	ecdysone receptor	0.0097	0.4126	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0205	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0205	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0205	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0108	0.4755	0.4574
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0027	0.0334	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0108	0.4755	0.4357
Entamoeba histolytica	heat shock protein 90, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0205	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0097	0.4126	0.3681
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0205	1	1
Brugia malayi	nuclear receptor RXR	0.0108	0.4755	0.4357
Loa Loa (eye worm)	hypothetical protein	0.0108	0.4755	0.4357
Echinococcus multilocularis	heat shock protein	0.0034	0.0705	0.0384
Treponema pallidum	heat shock protein 90	0.0027	0.0334	0.5
Plasmodium vivax	heat shock protein 86, putative	0.0034	0.0705	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0027	0.0334	0.5
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0205	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0097	0.4126	0.3681
Echinococcus multilocularis	ecdysone induced protein 78C	0.0205	1	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0034	0.0705	0.5
Trypanosoma cruzi	heat shock protein 85, putative	0.0034	0.0705	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0205	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0027	0.0334	0.4732
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0205	1	1
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0097	0.4126	0.3681
Echinococcus multilocularis	FTZ F1 alpha	0.0205	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0205	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0108	0.4755	0.4357
Schistosoma mansoni	nuclear receptor	0.0097	0.4126	0.3681
Schistosoma mansoni	thyroid hormone receptor	0.0205	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0097	0.4126	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0097	0.4126	0.3681
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0205	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0097	0.4126	0.3681
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	hypothetical protein	0.0108	0.4755	0.4357
Brugia malayi	nuclear hormone receptor	0.0205	1	1
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0097	0.4126	0.3681
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Trypanosoma cruzi	heat shock protein 85, putative	0.0034	0.0705	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0205	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0097	0.4126	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0097	0.4126	0.3923
Schistosoma mansoni	nuclear hormone receptor	0.0205	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0034	0.0705	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0205	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0205	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0097	0.4126	0.3923
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0205	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0108	0.4755	0.4574
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0097	0.4126	0.3681
Trypanosoma brucei	heat shock protein 90, putative	0.0034	0.0705	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0205	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0205	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0205	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0097	0.4126	0.3923
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0027	0.0334	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0205	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0097	0.4126	0.3923
Trichomonas vaginalis	heat shock protein, putative	0.0034	0.0705	1
Schistosoma mansoni	coup transcription factor	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Entamoeba histolytica	heat shock protein 90, putative	0.0034	0.0705	0.5
Brugia malayi	hypothetical protein	0.0108	0.4755	0.4357
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0205	1	1
Plasmodium falciparum	heat shock protein 90	0.0034	0.0705	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.4755	0.4357
Brugia malayi	Steroid receptor seven-up type 2	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0027	0.0334	0.4732
Brugia malayi	steroid hormone receptor	0.0205	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0205	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0097	0.4126	0.3923
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0097	0.4126	0.3923
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0205	1	1
Brugia malayi	nuclear receptor NHR-88	0.0205	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0205	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0097	0.4126	0.3681
Mycobacterium ulcerans	heat shock protein 90	0.0027	0.0334	0.5
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.4755	0.4357
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0108	0.4755	0.4357
Brugia malayi	hypothetical protein	0.0097	0.4126	0.3681
Onchocerca volvulus	Protein ultraspiracle homolog	0.0205	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0108	0.4755	0.4357
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Toxoplasma gondii	heat shock protein HSP90	0.0034	0.0705	0.5
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	conserved hypotetical protein	0.0097	0.4126	0.3681
Echinococcus granulosus	ecdysone induced protein 78C	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0097	0.4126	0.3923
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Toxoplasma gondii	heat shock protein 90, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0205	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0097	0.4126	0.3681
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0108	0.4755	0.4357
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.4755	0.4357
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0097	0.4126	0.3681
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0205	1	1
Brugia malayi	tailless protein	0.0097	0.4126	0.3681
Loa Loa (eye worm)	steroid hormone receptor	0.0205	1	1
Plasmodium vivax	endoplasmin, putative	0.0034	0.0705	0.5
Brugia malayi	orphan nuclear receptor NR2E1	0.0097	0.4126	0.3681
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0034	0.0705	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0205	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0034	0.0705	1
Brugia malayi	nuclear receptor NHR-88	0.0097	0.4126	0.3681
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0205	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0097	0.4126	0.3923
Echinococcus multilocularis	heat shock protein 90	0.0034	0.0705	0.0384
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0205	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0097	0.4126	0.3923
Brugia malayi	nuclear receptor NHR-67	0.0097	0.4126	0.3681
Brugia malayi	nuclear hormone receptor	0.0097	0.4126	0.3681
Schistosoma mansoni	nuclear receptor	0.0097	0.4126	0.3681
Loa Loa (eye worm)	DR-78	0.0097	0.4126	0.3681
Schistosoma mansoni	zinc finger protein	0.0097	0.4126	0.3681
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0205	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0205	1	1
Brugia malayi	hypothetical protein	0.0097	0.4126	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0097	0.4126	0.3923
Trypanosoma cruzi	Heat shock protein 83, putative	0.0034	0.0705	1
Brugia malayi	nuclear receptor RXR	0.0097	0.4126	0.3681
Schistosoma mansoni	RAR-like nuclear receptor	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0097	0.4126	0.3681
Echinococcus granulosus	heat shock protein 90	0.0034	0.0705	0.0384
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0205	1	1
Onchocerca volvulus		0.0205	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0097	0.4126	0.3923
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0097	0.4126	0.3923
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0205	1	1
Trypanosoma brucei	heat shock protein, putative	0.0034	0.0705	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0108	0.4755	0.4357
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.4126	0.3681
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0205	1	1
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1
Trichomonas vaginalis	heat shock protein, putative	0.0027	0.0334	0.4732
Echinococcus granulosus	FTZ F1 alpha	0.0205	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0205	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0205	1	1
Echinococcus granulosus	heat shock protein	0.0034	0.0705	0.0384
Leishmania major	heat shock protein 83-1	0.0034	0.0705	1

Activities

Activity type	Activity value	Assay description	Source	Reference
K inact (binding)	= 0.0075 s-1	Inactivation constant determined against bovine trypsin	ChEMBL.	8496923
K inact (binding)	= 0.077 s-1	Inactivation constant determined against urokinase	ChEMBL.	8496923
Ki (binding)	= 0.0087 M	Apparent binding constant against bovine trypsin	ChEMBL.	8496923
Ki (binding)	= 0.5 M	Apparent binding constant against Human urokinase	ChEMBL.	8496923
Ratio (binding)	0 M-1 s-1	Ratio of inactivation to apparent binding constant against tissue plasminogen activator (t-PA);NI=no inhibition	ChEMBL.	8496923
Ratio (binding)	0 M-1 s-1	Ratio of inactivation to apparent binding constant against thrombin;NI=no inhibition	ChEMBL.	8496923
Ratio (binding)	= 75 M-1 s-1	Ratio of inactivation to apparent binding constant against plasmin	ChEMBL.	8496923
Ratio (binding)	= 154 M-1 s-1	Ratio of inactivation to apparent binding constant against human urokinase	ChEMBL.	8496923
Ratio (binding)	= 860 M-1 s-1	Ratio of inactivation to apparent binding constant against bovine trypsin	ChEMBL.	8496923

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 55396