TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.611 | Formula: C22H35N5OS
H donors: 2 H acceptors: 1 LogP: 2.73 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(C)(C)C)NC[C@@H]1Cc2ccccc2CN1/C(=N/C[C@H]1CCCN1C)/S
InChi: 1S/C22H35N5OS/c1-22(2,3)25-20(28)23-14-19-12-16-8-5-6-9-17(16)15-27(19)21(29)24-13-18-10-7-11-26(18)4/h5-6,8-9,18-19H,7,10-15H2,1-4H3,(H,24,29)(H2,23,25,28)/t18-,19+/m1/s1
InChiKey: IDHHFWWIAXZCEN-MOPGFXCFSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	opioid receptor, mu 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, delta 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, kappa 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759

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
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	glycogen phosphorylase	0.0351	0.3023	0.3018
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0036	0.0034	1
Echinococcus granulosus	acetylcholinesterase	0.0142	0.1037	0.103
Loa Loa (eye worm)	carboxylesterase	0.0142	0.1037	0.103
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Trichomonas vaginalis	pten, drome, putative	0.0036	0.0034	0.0112
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Brugia malayi	Carboxylesterase family protein	0.0142	0.1037	0.103
Brugia malayi	hypothetical protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0152	0.113	0.5
Entamoeba histolytica	glycogen phosphorylase, putative	0.0351	0.3023	1
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0036	0.0034	0.0026
Brugia malayi	hypothetical protein	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0036	0.0034	0.0026
Entamoeba histolytica	glycogen phosphorylase, putative	0.0351	0.3023	1
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0351	0.3023	1
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Schistosoma mansoni	glycogen phosphorylase	0.0351	0.3023	0.3018
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0036	0.0034	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0351	0.3023	1
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0036	0.0034	0.0026
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Echinococcus granulosus	Glycosyl transferase family 35	0.0351	0.3023	0.3018
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	glycogen phosphorylase	0.0152	0.113	0.1123
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0036	0.0034	0.0026
Echinococcus granulosus	tm gpcr rhodopsin	0.0641	0.5775	0.5772
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	acetylcholinesterase	0.0142	0.1037	0.103
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0036	0.0034	0.0026
Loa Loa (eye worm)	glycogen phosphorylase	0.0351	0.3023	0.3018
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0036	0.0034	0.0026
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Leishmania major	tyrosine specific protein phosphatase, putative	0.0036	0.0034	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus granulosus	glycogen phosphorylase	0.0351	0.3023	0.3018
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.1087	1	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0036	0.0034	0.0112
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0036	0.0034	0.0026
Schistosoma mansoni	glycogen phosphorylase	0.0351	0.3023	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0036	0.0034	0.0026
Chlamydia trachomatis	glycogen phosphorylase	0.0351	0.3023	0.5
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1037	0.103
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase 1	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Brugia malayi	Serotonin receptor	0.0523	0.4652	0.4648
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Brugia malayi	hypothetical protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Brugia malayi	Carboxylesterase family protein	0.0142	0.1037	0.103
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0142	0.1037	0.103
Echinococcus granulosus	glycogen phosphorylase	0.0351	0.3023	0.3018
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Brugia malayi	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	protein tyrosine phosphatase	0.0036	0.0034	0.0026
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Leishmania major	protein-tyrosine phosphatase 1-like protein	0.0036	0.0034	1
Echinococcus multilocularis	carboxylesterase 5A	0.0142	0.1037	0.103
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Giardia lamblia	Glycogen phosphorylase	0.0351	0.3023	1
Trichomonas vaginalis	rotamase, putative	0.0034	0.0008	0.0025
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Toxoplasma gondii	peptidylprolyl isomerase	0.0033	0	0.5
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0036	0.0034	0.0112
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0036	0.0034	0.0026
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0036	0.0034	0.0026
Schistosoma mansoni	hypothetical protein	0.0107	0.07	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Schistosoma mansoni	protein tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	acetylcholinesterase 1	0.0142	0.1037	0.103
Echinococcus granulosus	acetylcholinesterase	0.0142	0.1037	0.103
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Entamoeba histolytica	glycogenphosphorylase, putative	0.0152	0.113	0.3737
Entamoeba histolytica	glycogen phosphorylase, putative	0.0152	0.113	0.3737
Schistosoma mansoni	pcd6 interacting protein-related	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0036	0.0034	0.0026
Echinococcus granulosus	carboxylesterase 5A	0.0142	0.1037	0.103
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1037	0.103
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0036	0.0034	0.0112
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Entamoeba histolytica	glycogen phosphorylase, putative	0.0152	0.113	0.3737
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Brugia malayi	carbohydrate phosphorylase	0.0351	0.3023	0.3018
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0008	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0036	0.0034	0.0026
Brugia malayi	hypothetical protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0641	0.5775	0.5772
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0036	0.0034	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.1087	1	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0036	0.0034	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0351	0.3023	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0034	0.0026
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0152	0.113	0.5
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0036	0.0034	0.0026
Trypanosoma brucei	RNA helicase, putative	0.0107	0.07	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis	acetylcholinesterase	0.0142	0.1037	0.103
Schistosoma mansoni	protein tyrosine phosphatase	0.0036	0.0034	0.0026
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0036	0.0034	0.0026
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0036	0.0034	0.0026
Echinococcus multilocularis	glycogen phosphorylase	0.0351	0.3023	0.3018
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.1087	1	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0351	0.3023	1
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0036	0.0034	0.0484
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.1087	1	1
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0036	0.0034	0.0026
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0036	0.0034	0.0026
Echinococcus multilocularis		0.0036	0.0034	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 173 nM	Binding affinity for mu opioid receptor	ChEMBL.	12699761
Ki (binding)	= 173 nM	Binding affinity for mu opioid receptor	ChEMBL.	12699761
Ki (binding)	> 1000 nM	Binding affinity for delta opioid receptor	ChEMBL.	12699761
Ki (binding)	> 1000 nM	Binding affinity for kappa opioid receptor	ChEMBL.	12699761
Ki (binding)	> 1000 nM	Binding affinity for delta opioid receptor	ChEMBL.	12699761
Ki (binding)	> 1000 nM	Binding affinity for kappa opioid receptor	ChEMBL.	12699761

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: CHEMBL418616

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 59040