TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.428 | Formula: C18H19N3OS
H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C1CCN(CC1)Cc1ccc(cc1)Oc1nc2c(s1)cncc2
InChi: 1S/C18H19N3OS/c1-2-10-21(11-3-1)13-14-4-6-15(7-5-14)22-18-20-16-8-9-19-12-17(16)23-18/h4-9,12H,1-3,10-11,13H2
InChiKey: BHZUPLNMJWOMNG-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	leukotriene A 4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	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 granulosus	leukotriene A 4 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
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	Get druggable targets OG5_129538	All targets in OG5_129538
Loa Loa (eye worm)	leukotriene A4 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
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0153	0.0219
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0238	0.0409
Loa Loa (eye worm)	hypothetical protein	0.003	0.0043	0.003
Echinococcus granulosus	neuropeptide receptor A26	0.0456	1	1
Onchocerca volvulus		0.0082	0.1254	0.2547
Brugia malayi	Heterochromatin protein 1	0.0069	0.0944	0.2234
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0944	0.1334
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.5862	0.5851
Onchocerca volvulus		0.0041	0.0288	0.0516
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.1254	0.2105
Echinococcus granulosus	lysine specific demethylase 5A	0.007	0.0964	0.0964
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0153	0.1947
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.1254	0.1254
Brugia malayi	beta-lactamase family protein	0.0035	0.0153	0.0311
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0153	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0123	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0238	0.0364
Loa Loa (eye worm)	PHD-finger family protein	0.0057	0.0681	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0153	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1254	0.2105
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0141	0.2629	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0153	0.0311
Onchocerca volvulus		0.0233	0.4799	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0153	0.0219
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0486	0.1122
Brugia malayi	Bromodomain containing protein	0.0057	0.0681	0.1596
Brugia malayi	PHD-finger family protein	0.0057	0.0681	0.1596
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0681	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.2629	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0153	0.0219
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0153	0.5
Echinococcus granulosus	chromobox protein 1	0.0069	0.0944	0.0944
Schistosoma mansoni	hypothetical protein	0.0034	0.0123	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0123	0.0167
Onchocerca volvulus		0.0035	0.0153	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1642	0.277
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.0964	0.1609
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Onchocerca volvulus		0.0035	0.0153	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0681	0.1124
Plasmodium falciparum	phd finger protein, putative	0.0057	0.0681	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.007	0.0964	0.0941
Brugia malayi	chromobox protein homolog 3	0.0038	0.0238	0.0516
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0486	0.1122
Leishmania major	hypothetical protein, conserved	0.0035	0.0153	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0681	1
Brugia malayi	jmjC domain containing protein	0.0188	0.3741	0.9038
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0964	0.1609
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0153	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0153	0.0219
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0944	0.0921
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0153	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0153	0.0219
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0057	0.0681	0.0658
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0057	0.0681	0.1124
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.1254	0.1232
Echinococcus multilocularis	neuropeptide s receptor	0.0456	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0486	0.079
Echinococcus granulosus	peregrin	0.0057	0.0681	0.0681
Schistosoma mansoni	hypothetical protein	0.0057	0.0681	0.1124
Brugia malayi	beta-lactamase family protein	0.0035	0.0153	0.0311
Echinococcus granulosus	jumonji domain containing protein	0.008	0.1208	0.1208
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0238	0.0143
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.4551	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.5862	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0306	0.0258
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.0681	1
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0306	0.0258
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0944	0.0921
Echinococcus multilocularis	peregrin	0.0057	0.0681	0.0658
Brugia malayi	jmjC domain containing protein	0.007	0.0964	0.2284
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0025	0.0025
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.2629	0.563
Toxoplasma gondii	ABC1 family protein	0.0035	0.0153	0.1947
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0119	0.2113	0.3577
Echinococcus multilocularis	jumonji domain containing protein	0.008	0.1208	0.1186
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.5862	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.1254	0.2989
Giardia lamblia	Fructose-bisphosphate aldolase	0.0288	0.6076	1
Brugia malayi	Pre-SET motif family protein	0.0205	0.4136	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0041	0.0288	0.0451
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0188	0.3741	0.3725
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.5862	0.5862
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0306	0.0553
Brugia malayi	hypothetical protein	0.0128	0.2337	0.5623
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0153	0.0153
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0153	0.5
Echinococcus granulosus	PHD finger protein rhinoceros	0.0057	0.0681	0.0681
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0153	0.0219
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.0964	0.1609
Onchocerca volvulus		0.0035	0.0153	0.0231
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0153	0.0219
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	0.6076	0.5
Schistosoma mansoni	chromobox protein	0.0069	0.0944	0.1573
Echinococcus multilocularis	neuropeptide receptor A26	0.0456	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	0.6076	0.5
Schistosoma mansoni	chromobox protein	0.0069	0.0944	0.1573
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.0944	0.1573
Brugia malayi	beta-lactamase	0.0035	0.0153	0.0311
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0238	0.0143
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0944	0.1334
Treponema pallidum	fructose-bisphosphate aldolase	0.0288	0.6076	0.5
Onchocerca volvulus	Alhambra homolog	0.0057	0.0681	0.1343
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0188	0.3741	0.3741
Echinococcus granulosus	chromobox protein 1	0.0069	0.0944	0.0944
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.4136	0.7043
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Schistosoma mansoni	jumonji domain containing protein	0.015	0.2835	0.4815
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0486	0.079
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.6076	1
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.4799	0.7843
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0153	0.0219

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of dofetilide binding to human ERG by patch clamp assay	ChEMBL.	23127888
IC50 (binding)	= 614 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)	= 723 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
Inhibition (functional)		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
Inhibition (functional)		Ex vivo inhibition of LTA4 hydrolase in arachidonic acid-induced ear inflammation Balb/c mouse model assessed as inhibition of LTB4 production at 30 mg/kg, po measured in whole blood 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: CHEMBL2207731

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 1685842