TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 485.966 | Formula: C21H16ClN5O3S2
H donors: 1 H acceptors: 5 LogP: 4.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1Oc1nn(cc1C)Cc1ccccc1)S(=O)(=O)Nc1ncc(s1)Cl
InChi: 1S/C21H16ClN5O3S2/c1-14-12-27(13-15-5-3-2-4-6-15)25-20(14)30-18-8-7-17(9-16(18)10-23)32(28,29)26-21-24-11-19(22)31-21/h2-9,11-12H,13H2,1H3,(H,24,26)
InChiKey: NUKOMAREQYEISZ-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	sodium channel, voltage-gated, type IX, alpha subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania donovani	calcium channel protein, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania major	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania braziliensis	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania infantum	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus multilocularis	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	Get druggable targets OG5_126819	All targets in OG5_126819

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
Entamoeba histolytica	hypothetical protein	0.0033	0.0395	0.038
Schistosoma mansoni	hypothetical protein	0.0018	0.0073	0.0047
Loa Loa (eye worm)	hypothetical protein	0.004	0.0534	0.0534
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Schistosoma mansoni	lamin	0.0028	0.0281	0.0255
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0073	0.0073
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0932	0.0932
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0073	0.0047
Toxoplasma gondii	PPIC-type PPIASE domain-containing protein	0.0145	0.2815	0.2866
Brugia malayi	hypothetical protein	0.0034	0.0411	0.0411
Leishmania major	hypothetical protein, conserved	0.0053	0.0815	0.0811
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0534	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0815	0.0815
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0932	0.0932
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0073	0.0047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Onchocerca volvulus		0.0028	0.0281	0.3355
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.0815	0.0811
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0024	0.0187	0.0161
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0466	0.9757	1
Brugia malayi	TAR-binding protein	0.007	0.1193	0.1193
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0024	0.0187	0.0161
Echinococcus granulosus	intermediate filament protein	0.0028	0.0281	0.0255
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0073	0.0047
Brugia malayi	hypothetical protein	0.0033	0.0395	0.0395
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.101	0.1011
Entamoeba histolytica	hypothetical protein	0.0033	0.0395	0.038
Schistosoma mansoni	hypothetical protein	0.0033	0.0395	0.037
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.1193	0.1193
Echinococcus multilocularis	lamin dm0	0.0028	0.0281	0.0255
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.0815	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0016	0.0026	0.0026
Leishmania major	cathepsin L-like protease	0.0062	0.101	0.1011
Schistosoma mansoni	hypothetical protein	0.0018	0.0073	0.0047
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0026	0.0026
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0145	0.2815	0.2866
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0073	0.0047
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0073	0.0073
Schistosoma mansoni	lamin	0.0028	0.0281	0.0255
Leishmania major	cathepsin L-like protease	0.0062	0.101	0.1011
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0145	0.2815	0.2866
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0026	0.0026
Echinococcus multilocularis	lamin	0.0028	0.0281	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0073	0.0073
Brugia malayi	hypothetical protein	0.0053	0.0815	0.0815
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0281	0.0281
Leishmania major	peptidyl-prolyl cis-trans isomerase, putative	0.0145	0.2815	0.2866
Echinococcus granulosus	lamin dm0	0.0028	0.0281	0.0255
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0033	0.0395	0.037
Loa Loa (eye worm)	hypothetical protein	0.0027	0.027	0.027
Loa Loa (eye worm)	cysteine protease	0.0016	0.0026	0.0026
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0145	0.2815	0.2237
Brugia malayi	intermediate filament protein	0.0028	0.0281	0.0281
Echinococcus multilocularis	tar DNA binding protein	0.007	0.1193	0.117
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0073	0.0047
Plasmodium vivax	ataxin-2 like protein, putative	0.0053	0.0815	1
Entamoeba histolytica	hypothetical protein	0.0033	0.0395	0.038
Echinococcus granulosus	GPCR family 2	0.0018	0.0073	0.0047
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.101	0.1011
Toxoplasma gondii	peptidylprolyl isomerase	0.0466	0.9757	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1193	0.117
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Onchocerca volvulus		0.0028	0.0281	0.3355
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0281	0.0281
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.0815	0.0811
Schistosoma mansoni	hypothetical protein	0.0024	0.0187	0.0161
Onchocerca volvulus		0.0051	0.0785	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0281	0.0281
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.101	0.1011
Trichomonas vaginalis	rotamase, putative	0.0466	0.9757	0.9756
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1193	0.117
Schistosoma mansoni	hypothetical protein	0.0018	0.0073	0.0047
Echinococcus multilocularis	tumor protein p63	0.035	0.7253	0.7245
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0026	0.0026
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0026	0.0026
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0785	0.0761
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0466	0.9757	1
Echinococcus granulosus	tumor protein p63	0.035	0.7253	0.7245
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0466	0.9757	1
Brugia malayi	Papain family cysteine protease containing protein	0.0016	0.0026	0.0026
Loa Loa (eye worm)	ctsf protein	0.0016	0.0026	0.0026
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0281	0.0281
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1193	0.117
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0056	0.0894	0.0892
Loa Loa (eye worm)	TAR-binding protein	0.007	0.1193	0.1193
Loa Loa (eye worm)	RNA binding protein	0.007	0.1193	0.1193
Wolbachia endosymbiont of Brugia malayi	parvulin-like peptidyl-prolyl isomerase, PPID	0.0145	0.2815	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0033	0.0395	0.037
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0932	0.0932
Echinococcus granulosus	lamin	0.0028	0.0281	0.0255
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1193	0.117
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1193	0.117
Brugia malayi	RNA binding protein	0.007	0.1193	0.1193
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Leishmania major	cathepsin L-like protease	0.0062	0.101	0.1011
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0045	0.0656	0.0647
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0466	0.9757	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0053	0.0815	0.0811
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.1193	0.1193
Echinococcus granulosus	sodium channel protein	0.0045	0.0656	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0932	0.0932
Echinococcus granulosus	tar DNA binding protein	0.007	0.1193	0.117
Echinococcus multilocularis	sodium channel protein	0.0045	0.0656	0.0631
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.0815	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0048	0.0724	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0785	0.0785
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.0656	0.0631
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0026	0.0026
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0466	0.9757	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0026	0.0026
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Loa Loa (eye worm)	fibroinase	0.0016	0.0026	0.0026
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0073	0.0073
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0026	0.0026
Schistosoma mansoni	hypothetical protein	0.004	0.0534	0.051
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0033	0.0395	0.037
Entamoeba histolytica	hypothetical protein	0.0033	0.0395	0.038
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0281	0.0255
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.101	0.1011
Echinococcus multilocularis	musashi	0.0028	0.0281	0.0255
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.101	0.0218
Schistosoma mansoni	hypothetical protein	0.0018	0.0073	0.0047
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0016	0.0026	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.301	Inhibition of NaV1.7 ion channel (unknown origin)	ChEMBL.	23177785

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: CHEMBL2325583

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 1726549