TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.455 | Formula: C19H21N3OS
H donors: 0 H acceptors: 2 LogP: 4.55 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccnc2c1sc(n2)Oc1ccc(cc1)CN1CCCCC1
InChi: 1S/C19H21N3OS/c1-14-9-10-20-18-17(14)24-19(21-18)23-16-7-5-15(6-8-16)13-22-11-3-2-4-12-22/h5-10H,2-4,11-13H2,1H3
InChiKey: CITXJGCYXCNGEY-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	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	leukotriene A4 hydrolase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	leukotriene A4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	Get druggable targets OG5_129538	All targets in OG5_129538
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative	Get druggable targets OG5_129538	All targets in OG5_129538
Echinococcus multilocularis	leukotriene A 4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	leukotriene A 4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	Get druggable targets OG5_129538	All targets in OG5_129538

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	leukotriene A4 hydrolase	611 aa	508 aa	22.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0015	0.0072	0.5
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.0072	0.0166
Brugia malayi	hypothetical protein	0.0015	0.0072	0.0166
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0015	0.0072	0.5
Toxoplasma gondii	aminopeptidase N protein	0.0015	0.0072	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0072	0.0072
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.119	0.119
Brugia malayi	hypothetical protein	0.0128	0.4335	1
Trypanosoma cruzi	aminopeptidase, putative	0.0015	0.0072	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.119	0.119
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0072	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0015	0.0072	0.5
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0015	0.0072	0.5
Toxoplasma gondii	aminopeptidase N, putative	0.0015	0.0072	0.5
Mycobacterium ulcerans	aminopeptidase N PepN	0.0015	0.0072	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Toxoplasma gondii	aminopeptidase n, putative	0.0015	0.0072	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0015	0.0072	0.0072
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0072	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0072	0.0072
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0072	0.0072
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0015	0.0072	0.5
Onchocerca volvulus		0.0015	0.0072	0.5
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0015	0.0072	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0015	0.0072	0.5
Loa Loa (eye worm)	aminopeptidase N	0.0015	0.0072	0.0072
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Echinococcus multilocularis	aminopeptidase N	0.0015	0.0072	0.0072
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1079	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.119	0.2744
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	1	1
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0015	0.0072	0.0072
Trypanosoma brucei	Aminopeptidase M1, putative	0.0015	0.0072	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.0015	0.0072	0.5
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0072	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1344	0.1344
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0072	0.5
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.0072	0.0166
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Mycobacterium ulcerans	aminopeptidase N PepN	0.0015	0.0072	0.5
Onchocerca volvulus		0.0015	0.0072	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1344	0.1344
Echinococcus granulosus	aminopeptidase N	0.0015	0.0072	0.0072
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0015	0.0072	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1079	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Loa Loa (eye worm)	TATA binding protein associated factor	0.0015	0.0072	0.0072
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0072	0.0072
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0015	0.0072	0.5
Trypanosoma brucei	aminopeptidase, putative	0.0015	0.0072	0.5
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0015	0.0072	0.0072
Trypanosoma cruzi	aminopeptidase, putative	0.0015	0.0072	0.5
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0015	0.0072	0.0072
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0015	0.0072	0.5
Onchocerca volvulus		0.0015	0.0072	0.5
Entamoeba histolytica	aminopeptidase, putative	0.0015	0.0072	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0968	0.0968
Brugia malayi	TATA binding protein associated factor	0.0015	0.0072	0.0166
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0015	0.0072	0.5
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0015	0.0072	0.0072
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0015	0.0072	0.0072
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.0072	0.0166
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.119	0.119
Brugia malayi	hypothetical protein	0.0015	0.0072	0.0166

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 33 nM	Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay	ChEMBL.	23127888
IC50 (functional)	= 82 nM	Ex vivo inhibition of LTA4 hydrolase in po dosed Balb/c mouse whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production incubated for 4 hrs prior to calcium ionophore A23187 induction measured after 10 to 30 mins by enzyme immunoassay	ChEMBL.	23127888
IC50 (binding)	= 8.1 uM	Inhibition of dofetilide binding to human ERG by patch clamp assay	ChEMBL.	23127888
Inhibition (functional)	= 42 %	Ex vivo inhibition of MPO in arachidonic acid-induced ear inflammation Balb/c mouse model assessed as neutrophil influx at 30 mg/kg, po after 3 hrs	ChEMBL.	23127888

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	23127888

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: CHEMBL2207733

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 1684546