TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.479 | Formula: C20H22N4O2S
H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)C1CCN(CC1)CCc1ccc(cc1)Oc1nc2c(s1)cccn2
InChi: 1S/C20H22N4O2S/c21-18(25)15-8-12-24(13-9-15)11-7-14-3-5-16(6-4-14)26-20-23-19-17(27-20)2-1-10-22-19/h1-6,10,15H,7-9,11-13H2,(H2,21,25)
InChiKey: PQEJDGLTRPZMQD-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	leukotriene A4 hydrolase	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 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	leukotriene A4 hydrolase (M01 family)	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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	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
Echinococcus granulosus	potassium voltage gated channel subfamily H	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
Loa Loa (eye worm)	leukotriene A4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, 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
Schistosoma mansoni	voltage-gated potassium channel	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
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	Get druggable targets OG5_129538	All targets in OG5_129538
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

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
Brugia malayi	TATA binding protein associated factor	0.0015	0.0186	0.0176
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0043	0.0033
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0426	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0043	0.0033
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0426	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0043	0.0033
Echinococcus granulosus	mitogen activated protein kinase 11	0.0426	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0895	0.0886
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0043	0.0033
Mycobacterium ulcerans	aminopeptidase N PepN	0.0015	0.0186	0.5
Onchocerca volvulus		0.0015	0.0186	0.5
Brugia malayi	hypothetical protein	0.0015	0.0186	0.0176
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0043	0.0033
Toxoplasma gondii	aminopeptidase n, putative	0.0015	0.0186	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0015	0.0186	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0043	0.0033
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0043	0.0033
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.6485	0.6482
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0426	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0755	0.0746
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0015	0.0186	0.183
Brugia malayi	hypothetical protein	0.0128	0.2891	0.2884
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0015	0.0186	0.0176
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.001	0.0015
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.6485	0.6482
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.014	0.013
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0015	0.0186	0.0287
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.014	0.0216
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0895	0.0886
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0043	0.0033
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.0186	0.0176
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.001	0.0015
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0043	0.0066
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.0186	0.0176
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0895	0.0886
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0043	0.0033
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0015	0.0186	0.183
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0043	0.0033
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0043	0.0033
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0426	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0895	0.0886
Onchocerca volvulus		0.0015	0.0186	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.001	0.0015
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0043	0.0033
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0015	0.0186	0.183
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0186	0.0176
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0015	0.0186	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0426	1	1
Echinococcus granulosus	aminopeptidase N	0.0015	0.0186	0.0176
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0825	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.014	0.0216
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0186	0.0176
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0186	0.0176
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.014	0.013
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0426	1	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0993	0.1531
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0426	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.014	0.013
Brugia malayi	Peptidase family M1 containing protein	0.0015	0.0186	0.0176
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0993	0.1531
Onchocerca volvulus		0.0015	0.0186	0.5
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0015	0.0186	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Echinococcus granulosus	mitogen activated protein kinase 14	0.0426	1	1
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0015	0.0186	0.0287
Brugia malayi	hypothetical protein	0.0015	0.0186	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0186	0.0176
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0015	0.0186	0.0287
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0015	0.0186	1
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0426	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0043	0.0066
Loa Loa (eye worm)	aminopeptidase N	0.0015	0.0186	0.0176
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0043	0.0066
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Toxoplasma gondii	aminopeptidase N, putative	0.0015	0.0186	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0043	0.0066
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0015	0.0186	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0186	0.0176
Toxoplasma gondii	aminopeptidase N protein	0.0015	0.0186	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0043	0.0033
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.6485	0.6482
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0825	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0043	0.0033
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0015	0.0186	0.0176
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.014	0.013
Entamoeba histolytica	aminopeptidase, putative	0.0015	0.0186	0.5
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0043	0.0033
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0043	0.0066
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0426	1	1
Echinococcus multilocularis	aminopeptidase N	0.0015	0.0186	0.0176
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0015	0.0186	0.0176
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.014	0.013
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.6485	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0015	0.0186	0.0176
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0043	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0013	0.014	0.013
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0015	0.0186	0.5
Loa Loa (eye worm)	TATA binding protein associated factor	0.0015	0.0186	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0186	0.0176

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11 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)	= 50 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)	> 10 uM	Inhibition of dofetilide binding to human ERG by patch clamp assay	ChEMBL.	23127888
Inhibition (functional)	= 60 %	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: CHEMBL2207743

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 1691407