TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.501 | Formula: C22H22N4OS
H donors: 0 H acceptors: 3 LogP: 4.21 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc(cc1)CSc1nnc(n1Cc1ccco1)c1ccccn1)C
InChi: 1S/C22H22N4OS/c1-16(2)18-10-8-17(9-11-18)15-28-22-25-24-21(20-7-3-4-12-23-20)26(22)14-19-6-5-13-27-19/h3-13,16H,14-15H2,1-2H3
InChiKey: JSMCOFKNTOJQKQ-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	opioid receptor, kappa 1	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hexokinase	0.0735	0.144	0.144
Leishmania major	putative PfkB family sugar kinase	0.0186	0.0294	0.125
Trichomonas vaginalis	ribokinase, putative	0.0186	0.0294	0.5272
Leishmania major	adenosine kinase-like protein	0.0186	0.0294	0.125
Brugia malayi	MH2 domain containing protein	0.0144	0.0208	0.0208
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.0334	0.0121
Echinococcus multilocularis	adenosine kinase	0.0186	0.0294	0.125
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.0558	0.0558
Trypanosoma cruzi	hexokinase, putative	0.1172	0.2351	1
Giardia lamblia	Ribokinase	0.0186	0.0294	0.5
Entamoeba histolytica	hexokinase 2	0.1172	0.2351	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0558	1
Entamoeba histolytica	kinase, PfkB family	0.0186	0.0294	0.125
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0558	1
Loa Loa (eye worm)	hexokinase type II	0.1172	0.2351	0.2351
Trichomonas vaginalis	ribokinase, putative	0.0186	0.0294	0.5272
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0186	0.0294	0.125
Echinococcus granulosus	hexokinase	0.1172	0.2351	1
Loa Loa (eye worm)	hexokinase	0.0363	0.0663	0.0663
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0558	1
Schistosoma mansoni	ribokinase	0.0186	0.0294	0.125
Echinococcus multilocularis	ribokinase	0.0186	0.0294	0.125
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.1645	0.6999
Onchocerca volvulus	Hexokinase homolog	0.0735	0.144	0.1252
Leishmania major	ribokinase, putative	0.0186	0.0294	0.125
Leishmania major	adenosine kinase, putative	0.0186	0.0294	0.125
Trypanosoma cruzi	adenosine kinase, putative	0.0186	0.0294	0.125
Schistosoma mansoni	adenosine kinase	0.0186	0.0294	0.125
Trypanosoma brucei	ribokinase, putative	0.0186	0.0294	0.125
Schistosoma mansoni	adenosine kinase	0.0186	0.0294	0.125
Plasmodium vivax	hexokinase, putative	0.1172	0.2351	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0033	0.0033
Echinococcus granulosus	ribokinase	0.0186	0.0294	0.125
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0186	0.0294	1
Echinococcus multilocularis	hexokinase	0.1172	0.2351	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0558	1
Trypanosoma brucei	adenosine kinase, putative	0.0186	0.0294	0.125
Onchocerca volvulus		0.0735	0.144	0.1252
Entamoeba histolytica	fructokinase, putative	0.0186	0.0294	0.125
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0216	0.0216
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0186	0.0294	0.5
Echinococcus granulosus	adenosine kinase	0.0186	0.0294	0.125
Trypanosoma cruzi	ribokinase, putative	0.0186	0.0294	0.125
Echinococcus granulosus	neuropeptide s receptor	0.0569	0.1094	0.4653
Schistosoma mansoni	hexokinase	0.1172	0.2351	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0208	0.0208
Brugia malayi	hypothetical protein	0.0148	0.0216	0.0216
Brugia malayi	Ribokinase	0.0186	0.0294	0.0294
Leishmania major	hexokinase, putative	0.1172	0.2351	1
Entamoeba histolytica	hexokinase 1	0.1172	0.2351	1
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0186	0.0294	0.125
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.0186	0.0294	0.125
Echinococcus multilocularis	hexokinase	0.1172	0.2351	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0186	0.0294	0.125
Echinococcus granulosus	hexokinase	0.1172	0.2351	1
Leishmania major	adenosine kinase-like protein	0.0186	0.0294	0.125
Trypanosoma cruzi	adenosine kinase, putative	0.0186	0.0294	0.125
Entamoeba histolytica	ribokinase, putative	0.0186	0.0294	0.125
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0294	0.0294
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Toxoplasma gondii	kinase, pfkB family protein	0.0186	0.0294	0.125
Onchocerca volvulus	Putative pyridoxal kinase	0.0186	0.0294	0.008
Loa Loa (eye worm)	hypothetical protein	0.0372	0.0684	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0799	0.1574	0.1574
Brugia malayi	Hexokinase family protein	0.1172	0.2351	0.2351
Echinococcus granulosus	neuropeptide receptor A26	0.0569	0.1094	0.4653
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.1645	0.6999
Mycobacterium tuberculosis	Adenosine kinase	0.0186	0.0294	0.5
Plasmodium falciparum	hexokinase	0.1172	0.2351	0.5
Echinococcus granulosus	hexokinase	0.1172	0.2351	1
Trypanosoma brucei	adenosine kinase, putative	0.0186	0.0294	0.125
Trypanosoma brucei	hexokinase	0.1172	0.2351	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.0357	0.64
Brugia malayi	Adenosine kinase-like	0.0186	0.0294	0.0294
Echinococcus granulosus	geminin	0.0205	0.0334	0.142
Loa Loa (eye worm)	hexokinase	0.1172	0.2351	0.2351
Loa Loa (eye worm)	hypothetical protein	0.4838	1	1
Loa Loa (eye worm)	hexokinase	0.1172	0.2351	0.2351
Echinococcus granulosus	hexokinase type 2	0.1172	0.2351	1
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.0186	0.0294	0.125
Trypanosoma brucei	hexokinase, putative	0.1172	0.2351	1
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0186	0.0294	0.125
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0033	0.0033
Trypanosoma brucei	ribokinase, putative	0.0186	0.0294	0.125
Echinococcus multilocularis	hexokinase	0.1172	0.2351	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0294	0.0294
Loa Loa (eye worm)	hypothetical protein	0.006	0.0033	0.0033
Brugia malayi	Hexokinase family protein	0.0363	0.0663	0.0663
Mycobacterium ulcerans	fructokinase, PfkB	0.0186	0.0294	1
Onchocerca volvulus		0.1172	0.2351	0.2182
Mycobacterium tuberculosis	Ribokinase RbsK	0.0186	0.0294	0.5
Treponema pallidum	hexokinase (hxk)	0.1172	0.2351	0.5
Toxoplasma gondii	hexokinase	0.1172	0.2351	1
Trypanosoma brucei	hexokinase	0.1172	0.2351	1
Trypanosoma cruzi	hexokinase, putative	0.1172	0.2351	1
Brugia malayi	hexokinase type II	0.0372	0.0684	0.0684
Onchocerca volvulus		0.1172	0.2351	0.2182
Loa Loa (eye worm)	hypothetical protein	0.0372	0.0684	0.0684
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Echinococcus multilocularis	geminin	0.0205	0.0334	0.142
Echinococcus multilocularis	neuropeptide receptor A26	0.0569	0.1094	0.4653
Leishmania major	hexokinase, putative	0.1172	0.2351	1
Onchocerca volvulus		0.1172	0.2351	0.2182
Schistosoma mansoni	hypothetical protein	0.0205	0.0334	0.142
Brugia malayi	Hexokinase family protein	0.0735	0.144	0.144
Onchocerca volvulus		0.4838	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.0357	0.64
Brugia malayi	hexokinase	0.1172	0.2351	0.2351
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0208	0.0208
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0045	0	0.5
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.0558	0.0558
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0334	0.5987
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0288	0.0288
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0033	0.0033
Brugia malayi	hypothetical protein	0.0182	0.0288	0.0288
Schistosoma mansoni	hypothetical protein	0.0205	0.0334	0.142
Trypanosoma cruzi	adenosine kinase, putative	0.0186	0.0294	0.125
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.1645	0.6999
Onchocerca volvulus		0.0182	0.0288	0.0074
Toxoplasma gondii	kinase, pfkB family protein	0.0186	0.0294	0.125
Mycobacterium leprae	Probable adenosine kinase adk	0.0186	0.0294	0.5
Echinococcus multilocularis	hexokinase type 2	0.1172	0.2351	1
Trichomonas vaginalis	ribokinase, putative	0.0186	0.0294	0.5272
Trichomonas vaginalis	conserved hypothetical protein	0.0186	0.0294	0.5272
Trypanosoma cruzi	adenosine kinase, putative	0.0186	0.0294	0.125
Onchocerca volvulus	Ribokinase homolog	0.0186	0.0294	0.008
Echinococcus multilocularis	neuropeptide s receptor	0.0569	0.1094	0.4653

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2.84 uM	PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]	ChEMBL.	No reference
EC50 (functional)	= 5.97 uM	PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]	ChEMBL.	No reference
EC50 (functional)	> 32 uM	PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]	ChEMBL.	No reference
EC50 (functional)	> 64 uM	PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]	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

ChEMBL: CHEMBL1723174

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 1529347