TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 726.929 | Formula: C36H54N8O6S
H donors: 8 H acceptors: 6 LogP: 1.51 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)N
InChi: 1S/C36H54N8O6S/c1-23(2)19-28(35(49)42-27(32(39)46)16-18-51-3)41-31(45)22-40-34(48)29(20-24-11-6-4-7-12-24)44-36(50)30(21-25-13-8-5-9-14-25)43-33(47)26(38)15-10-17-37/h4-9,11-14,23,26-30H,10,15-22,37-38H2,1-3H3,(H2,39,46)(H,40,48)(H,41,45)(H,42,49)(H,43,47)(H,44,50)/t26?,27-,28-,29-,30-/m0/s1
InChiKey: HPOCYHUDQWANBX-IBDZFHDISA-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
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0174	0.136	0.136
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0259	0.2191	0.2191
Toxoplasma gondii	PHD-finger domain-containing protein	0.0259	0.2191	1
Entamoeba histolytica	hypothetical protein	0.0068	0.0311	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0949	0.8983	1
Echinococcus multilocularis	PWWP domain containing protein 2A	0.0068	0.0311	0.0311
Loa Loa (eye worm)	PHD-finger family protein	0.0259	0.2191	0.4486
Echinococcus granulosus	glycoprotein Antigen 5	0.0036	0.0006	0.0006
Onchocerca volvulus		0.0036	0.0006	0.0018
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.0085	0.0479	0.2184
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.0085	0.0479	0.2184
Trypanosoma cruzi	hypothetical protein, conserved	0.0068	0.0311	0.8815
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Echinococcus multilocularis	hepatoma derived growth factor protein	0.0068	0.0311	0.0311
Onchocerca volvulus		0.023	0.1905	0.5694
Echinococcus granulosus	enhancer of polycomb	0.0158	0.1201	0.1201
Echinococcus granulosus	microtubule associated protein 2	0.0669	0.6226	0.6226
Echinococcus granulosus	E3 ubiquitin protein ligase TRIM33	0.0341	0.2997	0.2997
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Trypanosoma cruzi	transcription elongation factor-like protein, putative	0.0068	0.0311	0.8815
Brugia malayi	Bromodomain containing protein	0.0376	0.3346	0.3584
Schistosoma mansoni	bromodomain containing protein	0.0044	0.0085	0.0094
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0041	0.0052	0.0106
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0044	0.0085	0.0085
Onchocerca volvulus		0.0036	0.0006	0.0018
Plasmodium vivax	hypothetical protein, conserved	0.0085	0.0479	0.2184
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Echinococcus multilocularis	microtubule associated protein 2	0.0669	0.6226	0.6226
Brugia malayi	Bromodomain containing protein	0.0985	0.9336	1
Trichomonas vaginalis	conserved hypothetical protein	0.0533	0.4885	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.00000001192	0.000000054403
Echinococcus granulosus	laminin	0.0041	0.0052	0.0052
Echinococcus granulosus	zinc finger protein	0.0044	0.0085	0.0085
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0036	0.0006	0.0006
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Echinococcus granulosus	hepatoma derived growth factor protein	0.0068	0.0311	0.0311
Brugia malayi	PHD-finger family protein	0.0259	0.2191	0.2347
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0006	0.0012
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Entamoeba histolytica	ankyrin repeat protein, putative	0.0036	0.00000001192	0.00000038277
Echinococcus multilocularis	enhancer of polycomb	0.0158	0.1201	0.1201
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0036	0.0006	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0308	0.2674	0.5474
Plasmodium falciparum	phd finger protein, putative	0.0259	0.2191	1
Onchocerca volvulus		0.0376	0.3346	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0052	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0052	0.0106
Echinococcus multilocularis	enhancer of polycomb	0.0158	0.1201	0.1201
Leishmania major	hypothetical protein, conserved	0.0072	0.0353	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0308	0.2674	0.2977
Echinococcus multilocularis	glycoprotein Antigen 5	0.0036	0.0006	0.0006
Echinococcus granulosus	PWWP domain containing protein 2A	0.0068	0.0311	0.0311
Plasmodium vivax	SET domain containing protein	0.0037	0.001	0.0048
Loa Loa (eye worm)	jmjC domain-containing protein	0.0174	0.136	0.2783
Onchocerca volvulus		0.0308	0.2674	0.7991
Brugia malayi	Trypsin family protein	0.0308	0.2674	0.2864
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0072	0.0353	0.1612
Brugia malayi	Pre-SET motif family protein	0.0202	0.1631	0.1747
Echinococcus multilocularis	peregrin	0.1053	1	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0036	0.0006	0.0006
Schistosoma mansoni	hypothetical protein	0.0085	0.0479	0.0533
Echinococcus multilocularis	Mastin	0.0036	0.0006	0.0006
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0308	0.2674	0.2977
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Schistosoma mansoni	enhancer of polycomb	0.0158	0.1201	0.1337
Echinococcus multilocularis	tissue type plasminogen activator	0.0072	0.0353	0.0353
Onchocerca volvulus		0.0271	0.2315	0.6918
Schistosoma mansoni	enhancer of polycomb	0.0158	0.1201	0.1337
Toxoplasma gondii	PHD-finger domain-containing protein	0.0085	0.0479	0.2184
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0086	0.0489	0.0544
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0085	0.0479	1
Brugia malayi	AF-10 protein	0.0085	0.0479	0.0513
Schistosoma mansoni	SET domain protein	0.0077	0.0407	0.0453
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0052	0.0106
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0006	0.5
Echinococcus granulosus	Tolloid protein 1	0.0041	0.0052	0.0052
Echinococcus multilocularis	enteropeptidase	0.0036	0.0006	0.0006
Schistosoma mansoni	microtubule-associated protein tau	0.0669	0.6226	0.6931
Echinococcus multilocularis	Tolloid protein 1	0.0041	0.0052	0.0052
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0041	0.0052	0.0057
Giardia lamblia	PHD finger protein 15	0.0259	0.2191	1
Onchocerca volvulus	Arrow homolog	0.0041	0.0052	0.0154
Schistosoma mansoni	hypothetical protein	0.0068	0.0311	0.0347
Brugia malayi	Fibulin-1 precursor	0.0041	0.0052	0.0055
Brugia malayi	Trypsin family protein	0.0036	0.0006	0.0006
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0041	0.0052	0.0106
Schistosoma mansoni	hypothetical protein	0.0072	0.0353	0.0393
Loa Loa (eye worm)	TK/ROR protein kinase	0.0072	0.0353	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0006	0.0012
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0036	0.0006	0.0007
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0353	1
Schistosoma mansoni	hypothetical protein	0.0068	0.0311	0.0347
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0174	0.136	0.136
Echinococcus granulosus	PWWP domain containing protein 2A	0.0068	0.0311	0.0311
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0044	0.0085	0.0085
Toxoplasma gondii	PHD-finger domain-containing protein	0.0259	0.2191	1
Echinococcus granulosus	transmembrane protease serine 3	0.0036	0.0006	0.0006
Schistosoma mansoni	bromodomain containing protein	0.0044	0.0085	0.0094
Brugia malayi	hypothetical protein	0.0068	0.0311	0.0334
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0036	0.0006	0.0007
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0041	0.0052	0.0106
Plasmodium falciparum	cysteine repeat modular protein 1	0.0072	0.0353	0.1612
Echinococcus multilocularis	fibrillin 1	0.0041	0.0052	0.0052
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0041	0.0052	0.0055
Echinococcus granulosus	tissue type plasminogen activator	0.0072	0.0353	0.0353
Trichomonas vaginalis	set domain proteins, putative	0.023	0.1905	0.3901
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0036	0.0006	0.0006
Onchocerca volvulus		0.0068	0.0311	0.0931
Schistosoma mansoni	hypothetical protein	0.0036	0.0006	0.0007
Onchocerca volvulus	Alhambra homolog	0.0259	0.2191	0.6548
Brugia malayi	hypothetical protein	0.0068	0.0311	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0006	0.0012
Echinococcus multilocularis	E3 ubiquitin protein ligase TRIM33	0.0341	0.2997	0.2997
Brugia malayi	Calcium binding EGF domain containing protein	0.0041	0.0052	0.0055
Schistosoma mansoni	zinc finger protein	0.0044	0.0085	0.0094
Schistosoma mansoni	enhancer of polycomb	0.0158	0.1201	0.1337
Brugia malayi	Protein kinase domain containing protein	0.0072	0.0353	0.0378
Echinococcus granulosus	Mastin	0.0036	0.0006	0.0006
Brugia malayi	Trypsin family protein	0.0036	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0563	0.1153
Schistosoma mansoni	enhancer of polycomb	0.0158	0.1201	0.1337
Brugia malayi	F/Y-rich N-terminus family protein	0.0094	0.0574	0.0615
Toxoplasma gondii	kringle domain-containing protein	0.0072	0.0353	0.1612
Leishmania major	hypothetical protein, conserved	0.0068	0.0311	0.8815
Echinococcus multilocularis	laminin	0.0041	0.0052	0.0052
Onchocerca volvulus		0.0068	0.0311	0.0931
Echinococcus granulosus	PHD finger protein rhinoceros	0.0259	0.2191	0.2191
Brugia malayi	Trypsin-like protease protein 5	0.0036	0.0006	0.0006
Brugia malayi	hypothetical protein	0.0036	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0006	0.0012
Echinococcus granulosus	enhancer of polycomb	0.0158	0.1201	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0533	0.4885	1
Brugia malayi	PWWP domain containing protein	0.0068	0.0311	0.0334
Trypanosoma cruzi	transcription elongation factor s-II, putative	0.0068	0.0311	0.8815
Loa Loa (eye worm)	hypothetical protein	0.0308	0.2674	0.5474
Onchocerca volvulus		0.0036	0.0006	0.0018
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0036	0.0006	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0311	0.0638
Echinococcus multilocularis	histone lysine N methyltransferase, H3 lysine 36	0.0069	0.0322	0.0322
Schistosoma mansoni	hepatoma derived growth factor	0.0068	0.0311	0.0347
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0037	0.001	0.0048
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.1631	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0006	0.0012
Brugia malayi	Kringle domain containing protein	0.0072	0.0353	0.0378
Plasmodium vivax	hypothetical protein, conserved	0.0259	0.2191	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0036	0.0006	0.0006
Onchocerca volvulus		0.0072	0.0353	0.1056
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Schistosoma mansoni	phd finger protein	0.0103	0.0664	0.074
Schistosoma mansoni	hypothetical protein	0.0068	0.0311	0.0347
Echinococcus multilocularis	zinc finger protein	0.0044	0.0085	0.0085
Onchocerca volvulus		0.0036	0.0006	0.0018
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.1854	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0052	0.0106
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0036	0.0006	0.0006
Schistosoma mansoni	egf-like domain protein	0.0041	0.0052	0.0057
Brugia malayi	Trypsin family protein	0.0036	0.0006	0.0006
Trypanosoma cruzi	hypothetical protein, conserved	0.0068	0.0311	0.8815
Loa Loa (eye worm)	hypothetical protein	0.0376	0.3346	0.6851
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0052	0.0106
Plasmodium falciparum	bromodomain protein 1	0.0036	0.00000001192	0.000000054403
Brugia malayi	PHD-finger family protein	0.0044	0.0085	0.0091
Brugia malayi	jmjC domain containing protein	0.0174	0.136	0.1456
Trypanosoma cruzi	MIZ/SP-RING zinc finger, putative	0.0068	0.0311	0.8815
Echinococcus granulosus	enteropeptidase	0.0036	0.0006	0.0006
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0036	0.0006	0.0007
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0041	0.0052	0.0235
Echinococcus multilocularis	expressed protein	0.0362	0.3206	0.3206
Schistosoma mansoni	hypothetical protein	0.0036	0.0006	0.0007
Toxoplasma gondii	hypothetical protein	0.0068	0.0311	0.1421
Brugia malayi	Bromodomain containing protein	0.0044	0.0085	0.0091
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0085	0.0479	1
Echinococcus granulosus	expressed protein	0.0362	0.3206	0.3206
Loa Loa (eye worm)	PWWP domain-containing protein	0.0068	0.0311	0.0638
Echinococcus multilocularis	PWWP domain containing protein 2A	0.0068	0.0311	0.0311
Echinococcus granulosus	histone lysine N methyltransferase H3 lysine 36	0.0069	0.0322	0.0322
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0036	0.0006	0.0007
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0041	0.0052	0.0235
Schistosoma mansoni	hepatoma derived growth factor	0.0068	0.0311	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0259	0.2191	0.4486
Schistosoma mansoni	transcription intermediary factor 1-related	0.0341	0.2997	0.3336
Trypanosoma brucei	transcription elongation factor s-II, putative	0.0068	0.0311	0.6507
Schistosoma mansoni	hypothetical protein	0.0259	0.2191	0.2439
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0085	0.0173
Brugia malayi	PHD-finger family protein	0.0093	0.0563	0.0603
Onchocerca volvulus		0.0036	0.0006	0.0018
Toxoplasma gondii	bromodomain-containing protein	0.0036	0.00000001192	0.000000054403
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0353	0.0723
Loa Loa (eye worm)	trypsin family protein	0.0036	0.0006	0.0012
Schistosoma mansoni	cercarial elastase (S01 family)	0.0036	0.0006	0.0007
Echinococcus multilocularis	transmembrane protease serine 3	0.0036	0.0006	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0085	0.0173

Activities

Activity type	Activity value	Assay description	Source	Reference
Relative activity (functional)	= 0.36	Relative activity of the compound was measured in vitro with respect to substance P (SP) in rat colon muscularis mucosae	ChEMBL.	2441056
Relative activity (functional)	= 0.39	Relative activity of the compound was measured in vitro with respect to substance P (SP) in guinea pig ileum	ChEMBL.	2441056

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: 154425

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 51017