TDR Targets

Basic information

Technical information

TDR Targets ID: 410379
Name: 2-amino-4-(4-bromophenyl)-6-(2-diethylaminoet hylsulfanyl)pyridine-3,5-dicarbonitrile
MW: 430.365 | Formula: C19H20BrN5S
H donors: 1 H acceptors: 3 LogP: 4.43 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCSc1nc(N)c(c(c1C#N)c1ccc(cc1)Br)C#N)CC
InChi: 1S/C19H20BrN5S/c1-3-25(4-2)9-10-26-19-16(12-22)17(15(11-21)18(23)24-19)13-5-7-14(20)8-6-13/h5-8H,3-4,9-10H2,1-2H3,(H2,23,24)
InChiKey: CHJOKERJEXTLNJ-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

2-amino-4-(4-bromophenyl)-6-(2-diethylaminoethylthio)pyridine-3,5-dicarbonitrile
2-azanyl-4-(4-bromophenyl)-6-(2-diethylaminoethylsulfanyl)pyridine-3,5-dicarbonitrile
2-amino-4-(4-bromophenyl)-6-(2-diethylaminoethylthio)dinicotinonitrile

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
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Onchocerca volvulus		0.0354	0.9619	1
Entamoeba histolytica	cysteine protease, putative	0.0354	0.9619	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0201	0.334	0.334
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0354	0.9619	1
Echinococcus granulosus	cathepsin l1	0.0235	0.4736	0.2743
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.4736	0.4736
Leishmania major	cysteine peptidase A (CPA)	0.0354	0.9619	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0354	0.9619	1
Echinococcus multilocularis	cysteine protease	0.0354	0.9619	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0201	0.334	0.3473
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0354	0.9619	1
Brugia malayi	Cathepsin L-like precursor	0.0235	0.4736	0.4736
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0354	0.9619	0.9619
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0354	0.9619	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0235	0.4736	0.4924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0235	0.4736	0.4736
Loa Loa (eye worm)	ctsf protein	0.0354	0.9619	0.9619
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0201	0.334	0.3473
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Entamoeba histolytica	cysteine proteinase, putative	0.0354	0.9619	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Brugia malayi	Cathepsin L-like precursor	0.0354	0.9619	0.9619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0354	0.9619	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.334	0.334
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Echinococcus multilocularis	cathepsin b	0.0201	0.334	0.0669
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Trypanosoma cruzi	cysteine protease, putative	0.019	0.2891	0.3005
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0201	0.334	0.3473
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Echinococcus multilocularis	cysteine protease	0.0354	0.9619	1
Loa Loa (eye worm)	cysteine protease	0.0354	0.9619	0.9619
Echinococcus granulosus	cathepsin b	0.0201	0.334	0.0669
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Plasmodium vivax	vivapain-2	0.0354	0.9619	1
Echinococcus multilocularis	cathepsin b	0.0201	0.334	0.0669
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Plasmodium vivax	unspecified product	0.019	0.2891	0.3005
Schistosoma mansoni	cathepsin F (C01 family)	0.0354	0.9619	1
Entamoeba histolytica	cysteine proteinase, putative	0.0354	0.9619	1
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Plasmodium vivax	vivapain-3	0.019	0.2891	0.3005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Onchocerca volvulus		0.0354	0.9619	1
Onchocerca volvulus		0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0235	0.4736	0.2743
Trypanosoma cruzi	cysteine peptidase, putative	0.0354	0.9619	1
Brugia malayi	Cathepsin L-like precursor	0.0354	0.9619	0.9619
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Toxoplasma gondii	cathepsin CPL	0.0354	0.9619	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.019	0.2891	0.3005
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0354	0.9619	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0364	1	1
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0235	0.4736	0.4924
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0354	0.9619	1
Plasmodium vivax	vivapain-1	0.019	0.2891	0.3005
Onchocerca volvulus		0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.4736	0.4736
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0201	0.334	0.3473
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.019	0.2891	0.3005
Brugia malayi	Papain family cysteine protease containing protein	0.0354	0.9619	0.9619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.019	0.2891	0.3005
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0354	0.9619	1
Brugia malayi	Cathepsin L-like precursor	0.0354	0.9619	0.9619
Brugia malayi	Cathepsin L-like precursor	0.0354	0.9619	0.9619
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Echinococcus granulosus	cathepsin b	0.0201	0.334	0.0669
Onchocerca volvulus		0.0354	0.9619	1
Onchocerca volvulus	Cathepsin L homolog	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Trypanosoma cruzi	cysteine proteinase, putative	0.019	0.2891	0.3005
Trypanosoma cruzi	cysteine peptidase, putative	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0354	0.9619	1
Brugia malayi	Papain family cysteine protease containing protein	0.019	0.2891	0.2891
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.019	0.2891	0.3005
Loa Loa (eye worm)	hypothetical protein	0.0235	0.4736	0.4736
Echinococcus multilocularis	cathepsin L cysteine protease	0.0354	0.9619	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Brugia malayi	Cathepsin L-like precursor	0.0235	0.4736	0.4736
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0354	0.9619	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0235	0.4736	0.2743
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0354	0.9619	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0354	0.9619	1
Entamoeba histolytica	cysteine proteinase, putative	0.0235	0.4736	0.2743
Trypanosoma cruzi	cysteine peptidase, putative	0.019	0.2891	0.3005
Plasmodium vivax	vivapain-2	0.0354	0.9619	1
Onchocerca volvulus		0.0354	0.9619	1
Onchocerca volvulus	Cathepsin L homolog	0.0354	0.9619	1
Loa Loa (eye worm)	hypothetical protein	0.0354	0.9619	0.9619
Brugia malayi	Papain family cysteine protease containing protein	0.019	0.2891	0.2891
Echinococcus granulosus	cathepsin l1	0.0354	0.9619	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0354	0.9619	0.9619
Brugia malayi	Cathepsin L-like precursor	0.0354	0.9619	0.9619
Brugia malayi	cathepsin L-like precursor	0.0235	0.4736	0.4736
Trypanosoma cruzi	cruzipain precursor, putative	0.0354	0.9619	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0354	0.9619	1
Leishmania major	cathepsin L-like protease	0.0354	0.9619	0.5
Loa Loa (eye worm)	fibroinase	0.0354	0.9619	0.9619
Brugia malayi	Cathepsin L-like precursor	0.0354	0.9619	0.9619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0354	0.9619	1
Onchocerca volvulus		0.0354	0.9619	1
Trypanosoma cruzi	cysteine proteinase, putative	0.019	0.2891	0.3005
Onchocerca volvulus	Cathepsin F homolog	0.0354	0.9619	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0201	0.334	0.3473
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0354	0.9619	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 6.1 uM	Reduction of PrPSC accumulation in ScN2a cells	ChEMBL.	17201410
EC50 (functional)	= 6.1 uM	Reduction of PrPSC accumulation in ScN2a cells	ChEMBL.	17201410
LD50 (functional)	> 25 uM	Cytotoxicity against ScN2a cells	ChEMBL.	17201410
LD50 (functional)	> 25 uM	Cytotoxicity against ScN2a cells	ChEMBL.	17201410
log Pe (ADMET)	= -6.3	Permeability across DOPC lipid membrane by PAMPA	ChEMBL.	17201410
Solubility	= 200 uM	Solubility in phosphate buffer at pH 6.5 at 500 uM	ChEMBL.	17201410

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	17201410

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

PubChem: 16100269

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 410379