TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 298.379 | Formula: C18H22N2O2
H donors: 1 H acceptors: 0 LogP: 3.27 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccc(cc1)Oc1ccc(cc1)OCCN1CCCC1
InChi: 1S/C18H22N2O2/c19-15-3-5-17(6-4-15)22-18-9-7-16(8-10-18)21-14-13-20-11-1-2-12-20/h3-10H,1-2,11-14,19H2
InChiKey: QXNKKAWIRPNWSY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Echinococcus granulosus	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
Echinococcus multilocularis	leukotriene A 4 hydrolase	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

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
Schistosoma mansoni	microtubule-associated protein tau	0.0798	1	1
Brugia malayi	MH2 domain containing protein	0.0143	0.147	0.3806
Plasmodium falciparum	importin beta, putative	0.0034	0.0046	0.5
Echinococcus granulosus	neutral alpha glucosidase AB	0.0043	0.0165	0.0153
Echinococcus multilocularis	chromobox protein 1	0.0164	0.1741	0.173
Trypanosoma brucei	DNA polymerase eta, putative	0.0074	0.0565	1
Echinococcus multilocularis	chromobox protein 1	0.0164	0.1741	0.173
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0366	0.4375	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0338	0.4004	1
Echinococcus granulosus	importin subunit beta 1	0.0034	0.0046	0.0033
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0582	0.057
Echinococcus granulosus	dna polymerase eta	0.0074	0.0565	0.0552
Schistosoma mansoni	alpha glucosidase	0.0043	0.0165	0.0153
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0092	0.0799	0.2385
Leishmania major	alpha glucosidase II subunit, putative	0.0043	0.0165	0.0049
Echinococcus granulosus	chromobox protein 1	0.0164	0.1741	0.173
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0181	0.043
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0308	0.0773
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0338	0.4004	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0164	0.1741	0.3961
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0067	0.0054
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0165	0.1751	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0181	0.3199
Trypanosoma brucei	importin beta-1 subunit, putative	0.0034	0.0046	0.0818
Trichomonas vaginalis	glutaminase, putative	0.0325	0.384	0.9572
Mycobacterium ulcerans	glutaminase	0.0325	0.384	1
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.0799	0.1652
Brugia malayi	hypothetical protein	0.0128	0.1271	0.3287
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0196	0.2152	0.2142
Echinococcus multilocularis	snurportin 1	0.0366	0.4375	0.4367
Echinococcus granulosus	tar DNA binding protein	0.0075	0.0582	0.057
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0308	0.0296
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Loa Loa (eye worm)	TAR-binding protein	0.0075	0.0582	0.1304
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0067	0.0054
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0181	0.3199
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0074	0.0565	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0165	0.1751	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0556	0.6845	0.6841
Echinococcus granulosus	snurportin 1	0.0366	0.4375	0.4367
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0799	0.1803
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0165	0.1751	0.4291
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0565	0.1265
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0582	0.057
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0308	0.0296
Brugia malayi	RNA, U transporter 1	0.0098	0.0871	0.2242
Schistosoma mansoni	alpha-glucosidase	0.0169	0.1796	0.1786
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0063	0.0417	0.0405
Trypanosoma brucei	glucosidase, putative	0.0043	0.0165	0.2928
Onchocerca volvulus		0.0285	0.3311	1
Plasmodium vivax	SET domain protein, putative	0.0036	0.0067	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0181	0.043
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0067	0.0054
Schistosoma mansoni	hypothetical protein	0.0366	0.4375	0.4367
Loa Loa (eye worm)	hypothetical protein	0.0072	0.054	0.1209
Trichomonas vaginalis	chromobox protein, putative	0.0164	0.1741	0.4104
Echinococcus multilocularis	importin subunit beta 1	0.0034	0.0046	0.0033
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Schistosoma mansoni	DNA polymerase eta	0.0074	0.0565	0.0552
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0099	0.0891	0.2662
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0308	0.0296
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0308	0.0678
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0582	0.057
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0043	0.0165	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0165	0.0049
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0308	0.0296
Echinococcus multilocularis	dna polymerase eta	0.0074	0.0565	0.0552
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0067	0.1712
Loa Loa (eye worm)	MH2 domain-containing protein	0.0143	0.147	0.334
Schistosoma mansoni	chromobox protein	0.0164	0.1741	0.173
Brugia malayi	RNA recognition motif domain containing protein	0.0075	0.0582	0.1486
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0165	0.0049
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0045	0.0181	0.0168
Echinococcus granulosus	lysosomal alpha glucosidase	0.0196	0.2152	0.2142
Brugia malayi	Pre-SET motif family protein	0.025	0.286	0.7439
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0449	0.0739
Brugia malayi	Pre-SET motif family protein	0.0036	0.0067	0.0141
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Echinococcus granulosus	chromobox protein 1	0.0164	0.1741	0.173
Trichomonas vaginalis	chromobox protein, putative	0.0164	0.1741	0.4104
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0043	0.0165	0.0153
Brugia malayi	ImpB/MucB/SamB family protein	0.0074	0.0565	0.1442
Echinococcus multilocularis	neuropeptide s receptor	0.0556	0.6845	0.6841
Echinococcus multilocularis	tar DNA binding protein	0.0075	0.0582	0.057
Loa Loa (eye worm)	glutaminase 2	0.0325	0.384	0.8774
Schistosoma mansoni	glutaminase	0.0325	0.384	0.3832
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0067	0.0054
Treponema pallidum	fructose-bisphosphate aldolase	0.0338	0.4004	0.5
Brugia malayi	glutaminase DH11.1	0.0325	0.384	1
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0582	0.057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0308	0.0296
Trypanosoma brucei	importin beta-1 subunit, putative	0.0034	0.0046	0.0818
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0067	0.0054
Brugia malayi	Importin beta-1 subunit	0.0034	0.0046	0.0087
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0279	0.3235	0.3227
Onchocerca volvulus		0.0072	0.054	0.1599
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.0181	0.0168
Onchocerca volvulus		0.0063	0.0417	0.1226
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0046	0.0077
Brugia malayi	TAR-binding protein	0.0075	0.0582	0.1486
Trichomonas vaginalis	chromobox protein, putative	0.0099	0.0891	0.1889
Brugia malayi	RNA binding protein	0.0075	0.0582	0.1486
Loa Loa (eye worm)	transcription factor SMAD2	0.0143	0.147	0.334
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0045	0.0181	0.004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0045	0.0181	0.0168
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0043	0.0163	0.9834
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0045	0.0181	0.0168
Trichomonas vaginalis	set domain proteins, putative	0.0285	0.3311	0.8193
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0045	0.0181	0.043
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0045	0.0181	0.0385
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0279	0.3235	0.3227
Schistosoma mansoni	alpha-glucosidase	0.0169	0.1796	0.1786
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0049	0.0037
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.025	0.286	0.6528
Echinococcus granulosus	neuropeptide receptor A26	0.0556	0.6845	0.6841
Giardia lamblia	Fructose-bisphosphate aldolase	0.0338	0.4004	1
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0582	0.057
Schistosoma mansoni	chromobox protein	0.0164	0.1741	0.173
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0308	0.0296
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0449	0.0739
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0045	0.0181	0.004
Echinococcus multilocularis	neuropeptide receptor A26	0.0556	0.6845	0.6841
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.0799	0.1652
Brugia malayi	chromobox protein homolog 3	0.0092	0.0799	0.2055
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0067	0.0054
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0196	0.2152	0.5589
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Schistosoma mansoni	importin beta-1	0.0034	0.0046	0.0033
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0279	0.3235	0.7388
Leishmania major	DNA polymerase eta, putative	0.0074	0.0565	1
Loa Loa (eye worm)	RNA binding protein	0.0075	0.0582	0.1304
Loa Loa (eye worm)	glutaminase	0.0325	0.384	0.8774
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0308	0.0296
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0181	0.043
Trypanosoma brucei	unspecified product	0.0045	0.0181	0.3199
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0075	0.0582	0.1304
Onchocerca volvulus		0.0113	0.1075	0.3222
Trichomonas vaginalis	chromobox protein, putative	0.0099	0.0891	0.1889
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0043	0.0165	0.0398
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0196	0.2152	0.4904
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.0181	0.0438
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0279	0.3235	0.3227
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0067	0.0123
Echinococcus granulosus	dna polymerase kappa	0.0045	0.0181	0.0168
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0045	0.0181	0.0168
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Echinococcus multilocularis	microtubule associated protein 2	0.0798	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0181	0.3199
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0045	0.0181	0.043
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0196	0.2152	0.2142
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.4004	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0045	0.0181	0.004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Brugia malayi	Heterochromatin protein 1	0.0164	0.1741	0.4515
Leishmania major	DNA polymerase kappa, putative	0.0045	0.0181	0.043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0181	0.3199
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0043	0.0165	0.035

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.029 uM	Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA	ChEMBL.	21542630
IC50 (binding)	= 0.32 uM	Inhibition of human LTA4 hydrolase activity assessed as LTB4 production after 15 mins by ELISA	ChEMBL.	21542630
IC50 (binding)	= 1.9 uM	Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay	ChEMBL.	21542630
IC50 (binding)	= 36.3 uM	Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay	ChEMBL.	21542630
IC50 (binding)	> 100 uM	Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA	ChEMBL.	21542630

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: CHEMBL1775107

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 1557568