TDR Targets

Basic information

Technical information

TDR Targets ID: 111292
Name: 2-(2-dimethylaminoethyl)-4-methyl-2,3-dihydro pyrido[3,2-f][1,4]thiazepine-5-thione
MW: 281.44 | Formula: C13H19N3S2
H donors: 0 H acceptors: 1 LogP: 1.99 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCC1CN(C)C(=S)c2c(S1)nccc2)C
InChi: 1S/C13H19N3S2/c1-15(2)8-6-10-9-16(3)13(17)11-5-4-7-14-12(11)18-10/h4-5,7,10H,6,8-9H2,1-3H3
InChiKey: KCJQAOOQDMRAGP-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 multilocularis	mitogen activated protein kinase 3	0.0051	0.011	0.011
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.008	0.008
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0156	0.047	0.047
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.011	0.011
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0156	0.047	0.047
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.011	0.2346
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.008	0.008
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Trypanosoma brucei	aminopeptidase, putative	0.0156	0.047	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Echinococcus granulosus	expressed conserved protein	0.0093	0.0253	0.0253
Brugia malayi	TATA binding protein associated factor	0.0156	0.047	0.103
Brugia malayi	Peptidase family M1 containing protein	0.0156	0.047	0.103
Onchocerca volvulus		0.0156	0.047	0.5
Echinococcus granulosus	aminopeptidase N	0.0156	0.047	0.047
Brugia malayi	MAP kinase sur-1	0.0051	0.011	0.0242
Brugia malayi	Peptidase family M1 containing protein	0.0156	0.047	0.103
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.011	0.2346
Toxoplasma gondii	aminopeptidase N protein	0.0156	0.047	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.0273	0.0599
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.2941	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0813	0.2717	0.2717
Loa Loa (eye worm)	TATA binding protein associated factor	0.0156	0.047	0.047
Brugia malayi	Peptidase family M1 containing protein	0.0156	0.047	0.103
Mycobacterium ulcerans	aminopeptidase N PepN	0.0156	0.047	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.011	0.2346
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.011	0.011
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.011	0.2346
Schistosoma mansoni	hypothetical protein	0.0041	0.0075	0.0075
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.008	0.008
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.011	0.2346
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0156	0.047	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.047	0.047
Trypanosoma brucei	Aminopeptidase M1, putative	0.0156	0.047	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Trypanosoma cruzi	aminopeptidase, putative	0.0156	0.047	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0156	0.047	1
Echinococcus multilocularis	protein patched	0.0042	0.008	0.008
Echinococcus multilocularis	Niemann Pick C1 protein	0.0141	0.0418	0.0418
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.008	0.008
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Brugia malayi	hypothetical protein	0.1352	0.4563	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.047	0.047
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.2941	1	1
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0156	0.047	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0156	0.047	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.011	0.2346
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0156	0.047	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.011	0.2346
Echinococcus multilocularis	expressed conserved protein	0.0093	0.0253	0.0253
Loa Loa (eye worm)	aminopeptidase N	0.0156	0.047	0.047
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.011	0.2346
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0156	0.047	1
Trypanosoma brucei	protein kinase, putative	0.0051	0.011	0.2346
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0156	0.047	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.0278	0.0278
Toxoplasma gondii	aminopeptidase n, putative	0.0156	0.047	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0113	0.0113
Brugia malayi	hypothetical protein	0.0156	0.047	0.103
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.011	0.2346
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0156	0.047	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0042	0.008	0.008
Echinococcus multilocularis	aminopeptidase N	0.0156	0.047	0.047
Onchocerca volvulus		0.0156	0.047	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.0075	0.0075
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.0273	0.0273
Trypanosoma cruzi	aminopeptidase, putative	0.0156	0.047	1
Brugia malayi	hypothetical protein	0.0156	0.047	0.103
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.011	0.2346
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0156	0.047	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.047	0.047
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0156	0.047	0.047
Schistosoma mansoni	hypothetical protein	0.0041	0.0075	0.0075
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0156	0.047	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.2941	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Entamoeba histolytica	aminopeptidase, putative	0.0156	0.047	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0156	0.047	0.047
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0156	0.047	1
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0156	0.047	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0156	0.047	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0156	0.047	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0156	0.047	1
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.011	0.011
Onchocerca volvulus		0.0156	0.047	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.0273	0.5811
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0101	0.0101
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0156	0.047	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.011	0.2346
Trypanosoma brucei	Aminopeptidase M1, putative	0.0156	0.047	1
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0156	0.047	0.047
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.011	0.2346
Schistosoma mansoni	patched 1	0.0042	0.008	0.008
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.008	0.171
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.0273	0.0273
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0156	0.047	0.047
Mycobacterium ulcerans	aminopeptidase N PepN	0.0156	0.047	1
Brugia malayi	CHE-14 protein	0.0042	0.008	0.0176
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.011	0.011
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0156	0.047	0.047
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0156	0.047	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0273	0.0273
Echinococcus granulosus	Niemann Pick C1 protein	0.0141	0.0418	0.0418
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.011	0.011
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.011	1
Toxoplasma gondii	aminopeptidase N, putative	0.0156	0.047	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0156	0.047	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Survival (functional)	= 0 %	Histamine induced lethality, at 30-min pretreatment time when 3 mg/kg compound was administered intra peritoniallyin guinea pigs	ChEMBL.	2570152
Survival (functional)	= 100 %	Histamine induced lethality, at 30-min pretreatment time when 30 mg/kg compound was administered intra peritonially in guinea pigs	ChEMBL.	2570152

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: CHEMBL69910
PubChem: 13726571

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 111292