TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 242.199 | Formula: C9H9NSSe
H donors: 0 H acceptors: 1 LogP: 2.65 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccc(cc1)C[Se]C#N
InChi: 1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5H,6H2,1H3
InChiKey: LPGCAPQULNYVPI-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

No curated genes were found associated with this compound

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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.5926	0.6028
Loa Loa (eye worm)	acetyltransferase	0.0151	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0885	0.0885
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Trypanosoma brucei	unspecified product	0.0019	0.0885	0.3432
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Brugia malayi	Smad1	0.0008	0.0185	0.0185
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0185	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0036	0.2061	0.2061
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.5926	0.5926
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.5926	0.6028
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0185	0.0185
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.2061	0.7991
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0045	0.266	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0036	0.2061	0.2061
Leishmania major	DNA polymerase eta, putative	0.0043	0.2579	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0885	0.3681
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0885	0.0885
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.2061	0.7991
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0885	0.0713
Schistosoma mansoni	DNA polymerase eta	0.0043	0.2579	0.2579
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0885	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2579	0.2579
Giardia lamblia	Histone acetyltransferase GCN5	0.0041	0.2405	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.5926	0.5926
Echinococcus granulosus	ubiquitin specific protease 41	0.0036	0.2061	0.197
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.8167	0.8167
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.2061	0.197
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0045	0.266	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Entamoeba histolytica	acetyltransferase, GNAT family	0.0041	0.2405	1
Trypanosoma brucei	unspecified product	0.0013	0.0487	0.1887
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0045	0.266	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.5926	0.5926
Brugia malayi	MH2 domain containing protein	0.0008	0.0185	0.0185
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0885	0.0735
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0487	0.1887
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0036	0.2061	0.6628
Schistosoma mansoni	smad	0.0008	0.0185	0.0185
Leishmania major	DNA polymerase eta, putative	0.003	0.1694	0.6568
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0036	0.2061	0.7991
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0885	0.3432
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0036	0.2061	0.7991
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0885	0.0885
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0487	0.1887
Brugia malayi	MH2 domain containing protein	0.0125	0.8167	0.8167
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0885	0.3432
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0151	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.5926	0.5926
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.5926	0.5926
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.2579	0.2579
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.8167	0.8167
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0045	0.266	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0185	0.0185
Trypanosoma cruzi	DNA polymerase eta, putative	0.003	0.1694	0.6568
Echinococcus multilocularis	dna polymerase eta	0.0043	0.2579	0.2439
Trypanosoma cruzi	DNA polymerase eta, putative	0.0043	0.2579	1
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0036	0.2061	0.2061
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0885	0.0713
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.003	0.1694	0.6371
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.266	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0885	0.3432
Brugia malayi	MH2 domain containing protein	0.0008	0.0185	0.0185
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0151	1	1
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0036	0.2061	0.1911
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0185	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0036	0.2061	0.7739
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.2061	0.6628
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0185	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0885	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.266	0.2598
Loa Loa (eye worm)	Smad1	0.0008	0.0185	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0036	0.2061	0.8571
Brugia malayi	MH1 domain containing protein	0.0008	0.0185	0.0185
Plasmodium falciparum	histone acetyltransferase GCN5	0.0041	0.2405	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0885	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0885	0.0885
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2061	0.2061
Echinococcus granulosus	dna polymerase eta	0.0043	0.2579	0.2514
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.5926	0.5849
Trypanosoma brucei	unspecified product	0.0013	0.0487	0.1887
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0487	0.1887
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.2061	0.1911
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0147	0.9708	1
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0036	0.2061	0.6628
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.5926	0.5849
Trypanosoma brucei	DNA polymerase eta, putative	0.0043	0.2579	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0885	1
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0036	0.2061	0.197
Brugia malayi	MH1 domain containing protein	0.0008	0.0185	0.0185
Schistosoma mansoni	Smad4	0.0008	0.0185	0.0185
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Echinococcus multilocularis	ubiquitin specific protease 41	0.0036	0.2061	0.1911
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0885	0.0735
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0885	0.3432
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0885	0.3432
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0185	0.0185

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 77.3 uM	Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 promastigotes assessed as growth inhibition at 6.25 uM after 24 hrs	ChEMBL.	21571403
GI (functional)	= 92.9 uM	Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 promastigotes assessed as growth inhibition at 12.5 uM after 24 hrs	ChEMBL.	21571403
GI (functional)	= 97.2 uM	Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 promastigotes assessed as growth inhibition at 25 uM after 24 hrs	ChEMBL.	21571403
IC50 (functional)	= 3.02 uM	Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 amastigotes after 24 hrs by microscopy	ChEMBL.	21571403
IC50 (ADMET)	= 5.07 uM	Cytotoxicity against human Jurkat cells assessed as live cells in neubauer chamber after 24 hrs by trypan blue assay	ChEMBL.	21571403
IC50 (functional)	= 11.6 uM	Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 promastigotes after 24 hrs by microscopy	ChEMBL.	21571403
IC50 (ADMET)	= 17 uM	Cytotoxicity against human THP1 cells assessed as live cells in neubauer chamber after 24 hrs by trypan blue assay	ChEMBL.	21571403

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21571403
Leishmania infantum	ChEMBL23	21571403

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: CHEMBL1806716

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1020747