TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.561 | Formula: C23H30N2O3S
H donors: 1 H acceptors: 3 LogP: 3.97 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C\1/C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCC2(CC1)C=Cc1c2cccc1)(C)C
InChi: 1S/C23H30N2O3S/c1-21(2)18-8-10-23(21,20(15-18)24-26)16-29(27,28)25-13-11-22(12-14-25)9-7-17-5-3-4-6-19(17)22/h3-7,9,18,26H,8,10-16H2,1-2H3/b24-20-/t18-,23-/m1/s1
InChiKey: YVASKGYNFLBHEH-WQBDFVNYSA-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
Rattus norvegicus	Oxytocin receptor	Starlite/ChEMBL	References
Rattus norvegicus	Vasopressin V1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Vasopressin V2 receptor	Starlite/ChEMBL	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
Echinococcus granulosus	orexin receptor type 2	Oxytocin receptor	388 aa	338 aa	24.3 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	310 aa	20.3 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Vasopressin V2 receptor	371 aa	382 aa	22.5 %
Schistosoma mansoni	adenoreceptor	Vasopressin V2 receptor	371 aa	317 aa	26.2 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Vasopressin V2 receptor	371 aa	357 aa	21.6 %
Echinococcus multilocularis	neuropeptide receptor	Oxytocin receptor	388 aa	324 aa	21.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Oxytocin receptor	388 aa	349 aa	22.9 %
Onchocerca volvulus		Vasopressin V1 receptor	425 aa	392 aa	21.9 %
Brugia malayi	GnHR receptor homolog	Vasopressin V2 receptor	371 aa	304 aa	22.4 %
Echinococcus multilocularis	orexin receptor type 2	Oxytocin receptor	388 aa	332 aa	23.2 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Oxytocin receptor	388 aa	346 aa	24.0 %
Echinococcus granulosus	allatostatin A receptor	Oxytocin receptor	388 aa	313 aa	23.6 %
Onchocerca volvulus	Phospholipase d-related homolog	Oxytocin receptor	388 aa	330 aa	20.0 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Oxytocin receptor	388 aa	323 aa	21.7 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Oxytocin receptor	388 aa	327 aa	19.3 %
Loa Loa (eye worm)	hypothetical protein	Vasopressin V1 receptor	425 aa	370 aa	24.3 %
Onchocerca volvulus		Oxytocin receptor	388 aa	327 aa	23.9 %
Echinococcus multilocularis	allatostatin A receptor	Oxytocin receptor	388 aa	311 aa	21.9 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	315 aa	22.5 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	331 aa	21.4 %
Echinococcus granulosus	neuropeptide receptor	Oxytocin receptor	388 aa	324 aa	21.9 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	314 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0135	0.2614	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0244	0.8816	1
Onchocerca volvulus		0.0135	0.2614	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Mycobacterium ulcerans	oxidoreductase	0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Trypanosoma cruzi	aldo/keto reductase, putative	0.0135	0.2614	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0135	0.2614	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0265	1	1
Echinococcus granulosus	glutamate receptor 2	0.013	0.231	0.231
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2614	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0135	0.2614	0.5
Echinococcus multilocularis	aldehyde reductase	0.0096	0.0374	0.0374
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Giardia lamblia	Aldose reductase	0.0135	0.2614	0.5
Entamoeba histolytica	aldose reductase, putative	0.0135	0.2614	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Schistosoma mansoni	aldo-keto reductase	0.0135	0.2614	0.1935
Echinococcus multilocularis	glutamate receptor 2	0.0109	0.1126	0.1126
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0175	0.4883	0.4883
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Trichomonas vaginalis	aldo/keto reductase, putative	0.0135	0.2614	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	aldo keto reductase	0.0135	0.2614	0.2614
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2614	1
Echinococcus multilocularis	NMDA receptor	0.0175	0.4883	0.4883
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	aldo keto reductase	0.0135	0.2614	0.2614
Onchocerca volvulus		0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Schistosoma mansoni	aldo-keto reductase	0.0135	0.2614	0.1935
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Onchocerca volvulus		0.0135	0.2614	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0265	1	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.013	0.231	0.231
Schistosoma mansoni	glutamate receptor kainate	0.0244	0.8816	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Toxoplasma gondii	aldose reductase, putative	0.0135	0.2614	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0265	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Echinococcus granulosus	hypothetical protein	0.0135	0.2614	0.2614
Mycobacterium tuberculosis	Probable oxidoreductase	0.0135	0.2614	0.5
Echinococcus granulosus	aldo keto reductase	0.0135	0.2614	0.2614
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2614	0.2614
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2614	1
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2614	0.2614
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.013	0.231	0.231
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0135	0.2614	0.5
Entamoeba histolytica	aldose reductase, putative	0.0135	0.2614	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0135	0.2614	0.5
Echinococcus granulosus	aldehyde reductase	0.0096	0.0374	0.0374
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2614	0.2614
Giardia lamblia	Aldose reductase	0.0135	0.2614	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0265	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.013	0.231	0.154
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0135	0.2614	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0135	0.2614	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0109	0.1126	0.1126
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Onchocerca volvulus		0.0135	0.2614	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0135	0.2614	0.5
Loa Loa (eye worm)	hypothetical protein	0.0135	0.2614	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Leishmania major	aldo-keto reductase-like protein	0.0135	0.2614	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2614	1
Schistosoma mansoni	pol-related	0.0135	0.2614	0.1935
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0109	0.1126	0.1126
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0135	0.2614	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0175	0.4883	0.4883
Echinococcus multilocularis	glutamate receptor 2	0.013	0.231	0.231
Onchocerca volvulus		0.0135	0.2614	0.5
Leishmania major	prostaglandin f synthase, putative	0.0135	0.2614	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0135	0.2614	0.5
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2614	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0175	0.4883	0.4883
Echinococcus multilocularis	aldo keto reductase	0.0135	0.2614	0.2614
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0175	0.4883	0.4883
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0265	1	1
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2614	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0135	0.2614	0.2614
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0135	0.2614	0.2614
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2614	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0135	0.2614	0.5
Entamoeba histolytica	aldose reductase, putative	0.0135	0.2614	0.5
Onchocerca volvulus		0.0135	0.2614	0.5
Loa Loa (eye worm)	oxidoreductase	0.0135	0.2614	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0135	0.2614	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 650 nM	Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue	ChEMBL.	8258821
IC50 (binding)	= 650 nM	Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue	ChEMBL.	8258821
IC50 (binding)	= 10000 nM	Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue	ChEMBL.	8258821
IC50 (binding)	> 10000 nM	Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue	ChEMBL.	8258821
IC50 (binding)	= 10000 nM	Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue	ChEMBL.	8258821
IC50 (binding)	> 10000 nM	Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue	ChEMBL.	8258821

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: CHEMBL341470

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 222888