TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 582.471 | Formula: C25H24Cl2F3N7S
H donors: 2 H acceptors: 3 LogP: 7.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC(N1CCN(CC1)c1nc(Nc2ccc(cc2)C(F)(F)F)c2c(n1)sc(n2)Nc1c(Cl)cccc1Cl)C
InChi: 1S/C25H24Cl2F3N7S/c1-14(2)36-10-12-37(13-11-36)23-34-21(31-16-8-6-15(7-9-16)25(28,29)30)20-22(35-23)38-24(33-20)32-19-17(26)4-3-5-18(19)27/h3-9,14H,10-13H2,1-2H3,(H,32,33)(H,31,34,35)
InChiKey: HQZDRXPOOGVWGR-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	transient receptor potential cation channel, subfamily V, member 1	Starlite/ChEMBL	References
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
Schistosoma mansoni	serine/threonine protein kinase	0.0021	0.0198	0.0678
Echinococcus multilocularis	Regulator of G protein signaling 20	0.002	0.019	0.0652
Echinococcus granulosus	regulator of G protein signaling 3	0.002	0.019	0.0652
Echinococcus granulosus	axis inhibition protein axin	0.002	0.019	0.0652
Loa Loa (eye worm)	hypothetical protein	0.002	0.019	0.0448
Brugia malayi	regulator of G-protein signaling egl-10	0.002	0.019	0.0448
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.002	0.019	0.0448
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0677	0.2316
Brugia malayi	Regulator of G protein signaling domain containing protein	0.002	0.019	0.0448
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0677	0.1592
Echinococcus granulosus	expressed protein	0.002	0.019	0.0652
Entamoeba histolytica	hypothetical protein	0.0041	0.0507	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0092	0.1299	0.1028
Trichomonas vaginalis	glucosylceramidase, putative	0.0284	0.4251	1
Loa Loa (eye worm)	RGS-3 protein	0.002	0.019	0.0448
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0067	0.0228
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.002	0.019	0.0652
Echinococcus multilocularis	regulator of G protein signaling 7	0.002	0.019	0.0652
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0507	0.1735
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Echinococcus multilocularis	transient receptor potential cation channel	0.0008	0.000000030993	0.00000010604
Echinococcus multilocularis	expressed protein	0.002	0.019	0.0652
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0177	0.2607	0.8921
Schistosoma mansoni	regulator of G protein signaling	0.002	0.019	0.0652
Loa Loa (eye worm)	hypothetical protein	0.002	0.019	0.0448
Brugia malayi	hypothetical protein	0.002	0.019	0.0448
Trichomonas vaginalis	glucosylceramidase, putative	0.0284	0.4251	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.002	0.019	0.0652
Echinococcus granulosus	calcium activated potassium channel	0.0008	0.0003	0.001
Schistosoma mansoni	serine/threonine protein kinase	0.0198	0.2923	1
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0507	0.1735
Toxoplasma gondii	hypothetical protein	0.0106	0.1508	1
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0177	0.2607	0.8921
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0092	0.1299	0.1028
Trichomonas vaginalis	glucosylceramidase, putative	0.0284	0.4251	1
Brugia malayi	hypothetical protein	0.002	0.019	0.0448
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Echinococcus multilocularis	regulator of G protein signaling 7	0.002	0.019	0.0652
Trichomonas vaginalis	glucosylceramidase, putative	0.0284	0.4251	1
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.002	0.019	0.0652
Echinococcus multilocularis	axis inhibition protein axin	0.002	0.019	0.0652
Echinococcus multilocularis	axis inhibition protein axin	0.002	0.019	0.0652
Schistosoma mansoni	z-protein (S1r protein)	0.002	0.019	0.0652
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0677	0.2316
Schistosoma mansoni	hypothetical protein	0.0041	0.0507	0.1735
Schistosoma mansoni	regulator of G protein signaling	0.002	0.019	0.0652
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0677	0.2316
Brugia malayi	Regulator of G protein signaling domain containing protein	0.002	0.019	0.0448
Brugia malayi	hypothetical protein	0.0028	0.0302	0.0711
Echinococcus multilocularis	regulator of G protein signaling	0.002	0.019	0.0652
Brugia malayi	PXA domain containing protein	0.002	0.019	0.0448
Trichomonas vaginalis	glucosylceramidase, putative	0.0284	0.4251	1
Schistosoma mansoni	regulator of G protein signaling	0.002	0.019	0.0652
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Brugia malayi	hypothetical protein	0.0018	0.0151	0.0355
Echinococcus multilocularis	transient receptor potential cation channel	0.0008	0.000000030993	0.00000010604
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0677	0.1592
Entamoeba histolytica	hypothetical protein	0.0041	0.0507	1
Brugia malayi	hypothetical protein	0.0041	0.0507	0.1193
Echinococcus granulosus	axis inhibition protein axin	0.002	0.019	0.0652
Schistosoma mansoni	serine/threonine protein kinase	0.0198	0.2923	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.2901	0.6675
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0284	0.4251	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0302	0.5
Schistosoma mansoni	regulator of G protein signaling	0.002	0.019	0.0652
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0346	0.5208	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0658	1	1
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.002	0.019	0.0652
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0311	0.4667	0.4501
Mycobacterium ulcerans	hypothetical protein	0.0346	0.5208	0.5
Schistosoma mansoni	axis inhibition protein axin	0.002	0.019	0.0652
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0677	0.2316
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0092	0.1299	0.1028
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0302	0.5
Schistosoma mansoni	hypothetical protein	0.0012	0.0067	0.0228
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0198	0.2923	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0284	0.4251	1
Echinococcus granulosus	regulator of G protein signaling 7	0.002	0.019	0.0652
Brugia malayi	A-kinase anchor protein 10, precursor	0.002	0.019	0.0448
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0067	0.0228
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0284	0.4251	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0021	0.0198	0.0466
Echinococcus multilocularis	calcium activated potassium channel	0.0008	0.0003	0.001
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.2901	0.6675
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0113	0.161	0.1349
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0302	0.0711
Loa Loa (eye worm)	hypothetical protein	0.002	0.019	0.0448
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0658	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.019	0.0448
Onchocerca volvulus	Glucosylceramidase homolog	0.0187	0.2746	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0311	0.4667	0.4501
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0658	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Loa Loa (eye worm)	hypothetical protein	0.002	0.019	0.0448
Entamoeba histolytica	hypothetical protein	0.0041	0.0507	1
Echinococcus granulosus	regulator of G protein signaling 7	0.002	0.019	0.0652
Brugia malayi	regulator of G-protein signaling rgs-7	0.002	0.019	0.0448
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.002	0.019	0.0652
Entamoeba histolytica	hypothetical protein	0.0041	0.0507	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.2746	0.6294
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0092	0.1299	0.1028
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0311	0.4667	0.4501
Loa Loa (eye worm)	PXA domain-containing protein	0.002	0.019	0.0448
Echinococcus granulosus	regulator of G protein signaling 3	0.002	0.019	0.0652
Echinococcus granulosus	Regulator of G protein signaling 20	0.002	0.019	0.0652
Echinococcus multilocularis	regulator of G protein signaling 3	0.002	0.019	0.0652
Schistosoma mansoni	regulator of G protein signaling	0.002	0.019	0.0652
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0677	0.2316
Brugia malayi	PXA domain containing protein	0.002	0.019	0.0448
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0021	0.0198	0.0466
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0302	0.5
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0198	0.2923	0.6875
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0677	0.2316
Loa Loa (eye worm)	hypothetical protein	0.002	0.019	0.0448
Schistosoma mansoni	axis inhibition protein axin	0.002	0.019	0.0652
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.002	0.019	0.0652
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0677	0.2316
Echinococcus granulosus	transient receptor potential cation channel	0.0008	0.000000030993	0.00000010604
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0198	0.2923	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0507	0.1735

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 119 nM	Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux	ChEMBL.	19038548
IC50 (functional)	= 184 nM	Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux	ChEMBL.	19038548

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: CHEMBL516503

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 1015469