TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 555.032 | Formula: C23H19ClN8O3S2
H donors: 2 H acceptors: 7 LogP: 3.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1cc(ccc1Oc1ccc(cc1c1ccnc(n1)N1CCNCC1)Cl)S(=O)(=O)Nc1ncns1
InChi: 1S/C23H19ClN8O3S2/c24-16-1-3-21(18(12-16)19-5-6-27-22(30-19)32-9-7-26-8-10-32)35-20-4-2-17(11-15(20)13-25)37(33,34)31-23-28-14-29-36-23/h1-6,11-12,14,26H,7-10H2,(H,28,29,31)
InChiKey: LEJJZYLCXOAJIY-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 infantum	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 donovani	calcium channel protein, 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 mexicana	calcium channel protein, putative,ion transporter, 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
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	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

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	cathepsin F (C01 family)	0.0045	0.9768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Onchocerca volvulus		0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	0.9768	0.9768
Plasmodium vivax	vivapain-2	0.0045	0.9768	1
Brugia malayi	cathepsin L-like precursor	0.003	0.3108	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.9768	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.3108	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Onchocerca volvulus	Cathepsin F homolog	0.0045	0.9768	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0045	0.9768	0.9768
Brugia malayi	Cathepsin L-like precursor	0.003	0.3108	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Loa Loa (eye worm)	fibroinase	0.0045	0.9768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.9768	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0045	0.9768	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.3108	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0045	0.9768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.3108	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0045	0.9768	1
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.9768	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0045	0.9768	1
Plasmodium vivax	vivapain-2	0.0045	0.9768	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	0.9768	0.9768
Brugia malayi	Cathepsin L-like precursor	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Entamoeba histolytica	cysteine protease, putative	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0045	0.9768	0.9768
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.9768	1
Brugia malayi	Papain family cysteine protease containing protein	0.0045	0.9768	1
Onchocerca volvulus		0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.9768	1
Loa Loa (eye worm)	ctsf protein	0.0045	0.9768	1
Onchocerca volvulus		0.0045	0.9768	1
Onchocerca volvulus		0.0045	0.9768	1
Loa Loa (eye worm)	cysteine protease	0.0045	0.9768	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.9768	1
Echinococcus granulosus	cathepsin l1	0.003	0.3108	0.3108
Echinococcus multilocularis	cysteine protease	0.0045	0.9768	0.9768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.3108	0.3182
Onchocerca volvulus		0.0045	0.9768	1
Onchocerca volvulus		0.0045	0.9768	1
Toxoplasma gondii	cathepsin CPL	0.0045	0.9768	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Echinococcus multilocularis	cysteine protease	0.0045	0.9768	0.9768
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	0.9768	0.9768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0045	0.9768	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	0.9768	0.9768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Onchocerca volvulus	Cathepsin L homolog	0.0045	0.9768	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0045	0.9768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.9768	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Onchocerca volvulus		0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.3108	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.9768	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.9768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1
Echinococcus granulosus	cathepsin l1	0.0045	0.9768	0.9768
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.9768	1
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.3108	0.3182
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.3108	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.9768	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9.1549	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: CHEMBL2325634

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 1724290