TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.604 | Formula: C21H29N3O2S2
H donors: 2 H acceptors: 2 LogP: 3.97 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: S/C(=N\Cc1ccc(cc1)C(C)(C)C)/NCc1ccc(cc1)CNS(=O)(=O)C
InChi: 1S/C21H29N3O2S2/c1-21(2,3)19-11-9-17(10-12-19)14-23-20(27)22-13-16-5-7-18(8-6-16)15-24-28(4,25)26/h5-12,24H,13-15H2,1-4H3,(H2,22,23,27)
InChiKey: KZHZSHDNXOWOPQ-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
Rattus norvegicus	Vanilloid 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.5634	0.5634
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0378	0.2895	0.2895
Echinococcus multilocularis	serine protein kinase ATM	0.0213	0.1332	0.1332
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0073	0	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0088	0.0141	0.0141
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0378	0.2895	0.2895
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0608	0.5074	0.5074
Trichomonas vaginalis	conserved hypothetical protein	0.0141	0.0642	0.0642
Giardia lamblia	GTOR	0.1128	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0674	0.5698	0.5698
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0165	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0608	0.5074	0.5074
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0073	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0897	0.7813	0.7813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.5082	0.5082
Trypanosoma cruzi	target of rapamycin kinase 3	0.0898	0.7822	0.7822
Schistosoma mansoni	voltage-gated potassium channel	0.0095	0.0214	0.0214
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0213	0.1332	0.1332
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0897	0.7813	0.7813
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0078	0.0052	0.0052
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0213	0.1332	0.1332
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0073	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0037	0.0037
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0088	0.0141	0.0141
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.5082	0.5082
Toxoplasma gondii	FATC domain-containing protein	0.0213	0.1332	0.1835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0213	0.1332	0.1332
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0839	0.7261	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0073	0	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1128	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0088	0.0141	0.0141
Entamoeba histolytica	protein kinase rad3, putative	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0141	0.0642	0.0642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0897	0.7813	0.7813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1128	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0378	0.2895	0.2895
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0213	0.1332	0.1332
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0378	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0378	0.2895	0.2895
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1128	1	1
Onchocerca volvulus		0.0073	0	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0378	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0378	0.2895	0.2895
Schistosoma mansoni	hypothetical protein	0.0165	0.0873	0.0873
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0468	0.375	0.375
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0073	0	0.5
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0073	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0238	0.1563	0.1563
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1128	1	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0213	0.1332	0.1332
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0378	0.2895	0.2895
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0165	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0674	0.5698	0.5698
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0378	0.2895	0.2895
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0378	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0378	0.2895	0.2895
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1128	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1128	1	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0642	0.0642
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0213	0.1332	0.1332
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0078	0.0052	0.0052
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0378	0.2895	0.2895
Mycobacterium leprae	conserved hypothetical protein	0.0073	0	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1128	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0213	0.1332	0.1332
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1128	1	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1563	0.1563
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1128	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0898	0.7822	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0608	0.5074	0.5074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.5634	0.5634
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0303	0.2178	0.2178
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0674	0.5698	0.5698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0141	0.0642	0.0642
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0088	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.023	0.1489	0.1489
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0732	0.625	0.625
Loa Loa (eye worm)	hypothetical protein	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Plasmodium vivax	hypothetical protein, conserved	0.0073	0	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0378	0.2895	0.2895
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1128	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0378	0.2895	0.2895
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0213	0.1332	0.1332
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1128	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.5082	0.5082
Schistosoma mansoni	voltage-gated potassium channel	0.0095	0.0214	0.0214
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0378	0.2895	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0165	0.0873	0.0873
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0898	0.7822	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0897	0.7813	0.7813
Trichomonas vaginalis	conserved hypothetical protein	0.0165	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.5082	0.5082
Entamoeba histolytica	hypothetical protein	0.0213	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0756	0.6481	0.6481
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0839	0.7261	0.7261
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0378	0.2895	0.2895
Brugia malayi	FAT domain containing protein	0.0165	0.0873	0.0873
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0238	0.1563	0.2153
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1128	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.1128	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0213	0.1332	0.1332
Onchocerca volvulus		0.0073	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0963	0.8437	0.8437
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0897	0.7813	0.7813
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0073	0	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0533	0.4366	0.4366
Plasmodium vivax	hypothetical protein	0.0073	0	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1128	1	1
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0073	0	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1128	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1720 nM	Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM	ChEMBL.	16005215
EC50 (functional)	= 1720 nM	Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM	ChEMBL.	16005215
Ki (functional)	nM	Antagonist activity for rat TRPV1 expressed in CHO cells; Not effective	ChEMBL.	16005215
Ki (functional)	0 nM	Antagonist activity for rat TRPV1 expressed in CHO cells; Not effective	ChEMBL.	16005215
Ki (binding)	= 6120 nM	In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX	ChEMBL.	16005215
Ki (binding)	= 6120 nM	In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX	ChEMBL.	16005215

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: CHEMBL188264

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 328967