TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 685.834 | Formula: C33H47N7O7S
H donors: 8 H acceptors: 7 LogP: 1.35 Rotable bonds: 25
Rule of 5 violations (Lipinski): 3
SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
InChi: 1S/C33H47N7O7S/c1-20(2)15-26(30(35)44)40-32(46)25(13-14-48-3)39-33(47)27(17-21-7-5-4-6-8-21)38-29(43)19-36-28(42)18-37-31(45)24(34)16-22-9-11-23(41)12-10-22/h4-12,20,24-27,41H,13-19,34H2,1-3H3,(H2,35,44)(H,36,42)(H,37,45)(H,38,43)(H,39,47)(H,40,46)/t24-,25-,26-,27-/m0/s1
InChiKey: YJUSHEJAQMRDDV-FWEHEUNISA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Mu opioid receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	Rhodopsin, putative	Mu opioid receptor	398 aa	328 aa	23.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Mu opioid receptor	398 aa	334 aa	24.9 %
Echinococcus multilocularis	allatostatin A receptor	Mu opioid receptor	398 aa	341 aa	29.3 %
Onchocerca volvulus		Mu opioid receptor	398 aa	333 aa	26.4 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Mu opioid receptor	398 aa	371 aa	27.0 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Mu opioid receptor	398 aa	334 aa	23.1 %
Echinococcus granulosus	allatostatin A receptor	Mu opioid receptor	398 aa	346 aa	29.5 %
Onchocerca volvulus		Mu opioid receptor	398 aa	356 aa	23.9 %
Onchocerca volvulus		Mu opioid receptor	398 aa	376 aa	26.3 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Mu opioid receptor	398 aa	323 aa	24.1 %
Schistosoma mansoni	neuropeptide F-like receptor	Mu opioid receptor	398 aa	335 aa	20.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Mu opioid receptor	398 aa	397 aa	22.7 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Mu opioid receptor	398 aa	370 aa	27.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	glutathione reductase	0.0598	1	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0207	0.2835	0.2835
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0055	0.0044	0.0044
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0079	0.0476	0.0476
Echinococcus multilocularis	muscleblind protein	0.0172	0.2185	0.2185
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0207	0.2835	0.2803
Schistosoma mansoni	sulfide quinone reductase	0.0055	0.0044	0.0044
Brugia malayi	Muscleblind-like protein	0.0172	0.2185	0.2185
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0055	0.0044	0.0044
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0207	0.2835	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0207	0.2835	1
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0055	0.0044	0.5
Trichomonas vaginalis	mercuric reductase, putative	0.0207	0.2835	1
Plasmodium falciparum	thioredoxin reductase	0.0598	1	1
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0055	0.0044	0.5
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0055	0.0044	0.5
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0152	0.1827	0.1827
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0055	0.0044	0.5
Plasmodium falciparum	glutathione reductase	0.0207	0.2835	0.2803
Echinococcus granulosus	pyridine nucleotide disulfide oxidoreductase	0.0055	0.0044	0.0044
Onchocerca volvulus		0.0055	0.0044	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0598	1	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0207	0.2835	0.2803
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0207	0.2835	0.2803
Echinococcus multilocularis	sulfide:quinone oxidoreductase	0.0055	0.0044	0.0044
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0207	0.2835	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0207	0.2835	0.2803
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0089	0.0675	0.0675
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0089	0.0675	0.0675
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0207	0.2835	1
Leishmania major	trypanothione reductase	0.0598	1	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0152	0.1827	0.1827
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0207	0.2835	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0089	0.0675	0.0675
Schistosoma mansoni	hypothetical protein	0.0055	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0675	0.0675
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0598	1	1
Brugia malayi	glutamate synthase	0.0055	0.0044	0.0044
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Schistosoma mansoni	disulfide oxidoreductase	0.0055	0.0044	0.0044
Trichomonas vaginalis	glutathione reductase, putative	0.0207	0.2835	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0207	0.2835	1
Echinococcus multilocularis	NADPH:adrenodoxin oxidoreductase	0.0055	0.0044	0.0044
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0207	0.2835	0.2803
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0089	0.0675	0.0675
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0089	0.0675	0.0634
Loa Loa (eye worm)	programmed cell death 8	0.0055	0.0044	0.0044
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0207	0.2835	0.2803
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0079	0.0476	0.0476
Brugia malayi	Thioredoxin reductase	0.0598	1	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0089	0.0675	0.2261
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0079	0.0476	0.0476
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Echinococcus granulosus	thioredoxin glutathione reductase	0.0598	1	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0079	0.0476	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0172	0.2185	0.2185
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0055	0.0044	0.0044
Entamoeba histolytica	thioredoxin reductase, putative	0.0055	0.0044	0.5
Echinococcus granulosus	muscleblind protein	0.0172	0.2185	0.2185
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0207	0.2835	0.2835
Schistosoma mansoni	sulfide quinone reductase	0.0055	0.0044	0.0044
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0207	0.2835	0.2835
Echinococcus granulosus	NADPH:adrenodoxin oxidoreductase	0.0055	0.0044	0.0044
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0207	0.2835	0.2803
Plasmodium vivax	glutathione reductase, putative	0.0598	1	1
Echinococcus multilocularis	glutamate synthase	0.0055	0.0044	0.0044
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0207	0.2835	0.2803
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0207	0.2835	0.2803
Echinococcus multilocularis	pyridine nucleotide disulfide oxidoreductase	0.0055	0.0044	0.0044
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0207	0.2835	1
Schistosoma mansoni	glutamate synthase	0.0055	0.0044	0.0044
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0089	0.0675	0.0675
Loa Loa (eye worm)	glutathione reductase	0.0598	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.2185	0.2185
Treponema pallidum	NADH oxidase	0.0207	0.2835	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0207	0.2835	1
Plasmodium falciparum	thioredoxin reductase	0.0207	0.2835	0.2803
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0207	0.2835	0.2803
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0207	0.2835	0.2803
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0207	0.2835	0.2803
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0055	0.0044	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0598	1	1
Echinococcus granulosus	sulfide:quinone oxidoreductase	0.0055	0.0044	0.0044
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0055	0.0044	0.0044
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0207	0.2835	1
Schistosoma mansoni	glutamate synthase	0.0055	0.0044	0.0044
Trypanosoma cruzi	trypanothione reductase, putative	0.0207	0.2835	0.2803
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0055	0.0044	0.5
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0055	0.0044	0.0044
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0207	0.2835	0.2835
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0207	0.2835	0.2803
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0207	0.2835	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0044	0.0044
Echinococcus granulosus	glutamate synthase	0.0055	0.0044	0.0044
Echinococcus multilocularis	muscleblind protein 1	0.0172	0.2185	0.2185
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0207	0.2835	0.2803
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0207	0.2835	0.2803
Schistosoma mansoni	glutamate synthase	0.0055	0.0044	0.0044
Echinococcus multilocularis	apoptosis inducing factor 1 mitochondrial	0.0055	0.0044	0.0044
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0055	0.0044	0.0044
Toxoplasma gondii	thioredoxin reductase	0.0598	1	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0207	0.2835	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0207	0.2835	0.2803
Loa Loa (eye worm)	thioredoxin reductase	0.0598	1	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0055	0.0044	0.0044
Echinococcus granulosus	apoptosis inducing factor 1 mitochondrial	0.0055	0.0044	0.0044
Trypanosoma brucei	trypanothione reductase	0.0598	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0598	1	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0055	0.0044	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 35 nM	Concentration required for 50% inhibition of [3H]-DAGO binding to mu opioid receptor in crude rat brain homogenates	ChEMBL.	No reference
IC50 (binding)	= 35 nM	Concentration required for 50% inhibition of [3H]-DAGO binding to mu opioid receptor in crude rat brain homogenates	ChEMBL.	No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 230508