TDR Targets

Basic information

Technical information

TDR Targets ID: 187449
Name: 4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan oic acid
MW: 568.661 | Formula: C37H32N2O4
H donors: 1 H acceptors: 4 LogP: 7.57 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CCC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C
InChi: 1S/C37H32N2O4/c1-37(23-22-36(40)41,28-12-18-32(19-13-28)42-24-30-16-10-26-6-2-4-8-34(26)38-30)29-14-20-33(21-15-29)43-25-31-17-11-27-7-3-5-9-35(27)39-31/h2-21H,22-25H2,1H3,(H,40,41)
InChiKey: JZNYKMFUBPEYJE-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

4,4-bis[4-(2-quinolylmethoxy)phenyl]pentanoic acid
4,4-bis[4-(2-quinolylmethoxy)phenyl]valeric acid

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
Brugia malayi	Carboxylesterase family protein	0.0169	0.0304	0.0074
Echinococcus multilocularis	para nitrobenzyl esterase	0.0169	0.0304	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0169	0.0304	0.0074
Trichomonas vaginalis	cyclin B, putative	0.015	0.0231	0.0176
Echinococcus granulosus	cyclin dependent kinase 1	0.022	0.0494	0.0269
Brugia malayi	Stress-activated protein kinase jnk-1	0.0296	0.0775	0.0557
Echinococcus multilocularis	carboxylesterase 5A	0.1001	0.3389	0.3232
Loa Loa (eye worm)	hypothetical protein	0.1001	0.3389	0.3389
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0169	0.0304	0.0074
Echinococcus granulosus	carboxylesterase 5A	0.1001	0.3389	0.3232
Plasmodium falciparum	protein kinase 5	0.022	0.0494	1
Echinococcus granulosus	cyclin dependent kinase 5	0.022	0.0494	0.0269
Loa Loa (eye worm)	4-hydroxyphenylpyruvate dioxygenase	0.1049	0.3569	0.3569
Loa Loa (eye worm)	acetylcholinesterase 1	0.1001	0.3389	0.3389
Brugia malayi	4-hydroxyphenylpyruvate dioxygenase family protein	0.1049	0.3569	0.3416
Mycobacterium ulcerans	carboxylesterase, LipT	0.0169	0.0304	1
Trichomonas vaginalis	conserved hypothetical protein	0.0154	0.0248	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0248	0.0248
Schistosoma mansoni	BC026374 protein (S09 family)	0.0169	0.0304	0.0074
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.022	0.0494	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0169	0.0304	0.0074
Trichomonas vaginalis	CAMK family protein kinase	0.2783	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.022	0.0494	0.0494
Trichomonas vaginalis	cyclin B, putative	0.015	0.0231	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Echinococcus granulosus	cyclin dependent kinase	0.022	0.0494	0.0269
Schistosoma mansoni	4-hydroxyphenylpyruvate dioxygenase	0.0154	0.0248	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Giardia lamblia	Kinase, CMGC CDK	0.022	0.0494	0.0269
Brugia malayi	hypothetical protein	0.0169	0.0304	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.0494	0.0269
Giardia lamblia	Kinase, TTK	0.2783	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.022	0.0494	0.0441
Schistosoma mansoni	gliotactin	0.0169	0.0304	0.0074
Brugia malayi	lactoylglutathione lyase	0.0154	0.0248	0.0017
Entamoeba histolytica	cell division protein kinase 2, putative	0.022	0.0494	1
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0296	0.0775	0.0775
Onchocerca volvulus		0.0169	0.0304	0.0074
Onchocerca volvulus	Putative protein	0.1049	0.3569	0.3416
Echinococcus granulosus	para nitrobenzyl esterase	0.0169	0.0304	0.0074
Loa Loa (eye worm)	TTK protein kinase	0.2783	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1001	0.3389	0.3232
Trichomonas vaginalis	cyclins, putative	0.015	0.0231	0.0176
Schistosoma mansoni	serine/threonine protein kinase	0.022	0.0494	0.0269
Echinococcus multilocularis	cyclin dependent kinase	0.022	0.0494	0.0269
Onchocerca volvulus	Lactoylglutathione lyase homolog	0.0154	0.0248	0.0017
Brugia malayi	cell division control protein 2 homolog	0.022	0.0494	0.0269
Loa Loa (eye worm)	hypothetical protein	0.1001	0.3389	0.3389
Echinococcus granulosus	BC026374 protein S09 family	0.0169	0.0304	0.0074
Trypanosoma cruzi	cdc2-related kinase 1	0.022	0.0494	1
Trypanosoma cruzi	lactoylglutathione lyase-like protein, putative	0.0154	0.0248	0.0625
Brugia malayi	Protein kinase domain containing protein	0.022	0.0494	0.0269
Loa Loa (eye worm)	hypothetical protein	0.015	0.0231	0.0231
Onchocerca volvulus		0.0169	0.0304	0.0074
Brugia malayi	Carboxylesterase family protein	0.0169	0.0304	0.0074
Loa Loa (eye worm)	carboxylesterase	0.1001	0.3389	0.3389
Onchocerca volvulus		0.0169	0.0304	0.0074
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0169	0.0304	0.0074
Trypanosoma cruzi	cdc2-related kinase 3	0.022	0.0494	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.022	0.0494	1
Loa Loa (eye worm)	carboxylesterase	0.0169	0.0304	0.0304
Mycobacterium leprae	conserved hypothetical protein	0.0154	0.0248	0.5
Trichomonas vaginalis	cyclins, putative	0.015	0.0231	0.0176
Schistosoma mansoni	serine/threonine protein kinase	0.0296	0.0775	0.0557
Schistosoma mansoni	acetylcholinesterase	0.0169	0.0304	0.0074
Onchocerca volvulus		0.0169	0.0304	0.0074
Echinococcus multilocularis	neuroligin	0.0169	0.0304	0.0074
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.022	0.0494	0.0494
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.022	0.0494	0.0269
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.022	0.0494	0.0494
Plasmodium vivax	protein kinase Crk2	0.022	0.0494	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0169	0.0304	0.0249
Trichomonas vaginalis	CMGC family protein kinase	0.022	0.0494	0.0441
Brugia malayi	Carboxylesterase family protein	0.1001	0.3389	0.3232
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Echinococcus multilocularis	acetylcholinesterase	0.1001	0.3389	0.3232
Onchocerca volvulus		0.0169	0.0304	0.0074
Giardia lamblia	Kinase, CMGC CDK	0.022	0.0494	0.0269
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0169	0.0304	0.0074
Trichomonas vaginalis	cyclin A, putative	0.015	0.0231	0.0176
Echinococcus granulosus	acetylcholinesterase	0.1001	0.3389	0.3232
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.2783	1	1
Trypanosoma cruzi	lactoylglutathione lyase-like protein, putative	0.0154	0.0248	0.0625
Loa Loa (eye worm)	carboxylesterase	0.0169	0.0304	0.0304
Echinococcus multilocularis	cyclin dependent kinase 1	0.022	0.0494	0.0269
Echinococcus granulosus	c-Jun N-terminal kinases	0.0296	0.0775	0.0557
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0296	0.0775	0.0557
Schistosoma mansoni	gynecophoral canal protein	0.0154	0.0248	0.0017
Loa Loa (eye worm)	hypothetical protein	0.015	0.0231	0.0231
Trichomonas vaginalis	CAMK family protein kinase	0.2783	1	1
Trypanosoma cruzi	cdc2-related kinase 3	0.022	0.0494	1
Echinococcus multilocularis	acetylcholinesterase	0.1001	0.3389	0.3232
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0169	0.0304	0.0074
Echinococcus multilocularis	cyclin dependent kinase 1	0.022	0.0494	0.0269
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.2783	1	1
Trypanosoma cruzi	cdc2-related kinase 1	0.022	0.0494	1
Leishmania major	glyoxalase I,trypanothione-dependent glyoxalase I	0.0154	0.0248	0.0625
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0169	0.0304	0.0249
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0169	0.0304	1
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.2783	1	1
Brugia malayi	Carboxylesterase family protein	0.0169	0.0304	0.0074
Trichomonas vaginalis	cyclins, putative	0.015	0.0231	0.0176
Trypanosoma brucei	cdc2-related kinase 1	0.022	0.0494	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.022	0.0494	1
Schistosoma mansoni	dual specificity serine/threonine tyrosine kinase	0.2783	1	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Echinococcus granulosus	neuroligin	0.0169	0.0304	0.0074
Trichomonas vaginalis	CMGC family protein kinase	0.022	0.0494	0.0441
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0169	0.0304	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0304	0.0304
Echinococcus granulosus	acetylcholinesterase	0.1001	0.3389	0.3232
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0169	0.0304	1
Trypanosoma brucei	cdc2-related kinase 3	0.022	0.0494	1
Brugia malayi	Carboxylesterase family protein	0.0169	0.0304	0.0074
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0169	0.0304	0.0074
Trichomonas vaginalis	conserved hypothetical protein	0.0154	0.0248	0.0193
Trichomonas vaginalis	cyclin B, putative	0.015	0.0231	0.0176
Loa Loa (eye worm)	hypothetical protein	0.02	0.0418	0.0418
Trichomonas vaginalis	cyclin B, putative	0.015	0.0231	0.0176
Brugia malayi	Carboxylesterase family protein	0.1001	0.3389	0.3232
Trichomonas vaginalis	cyclins, putative	0.015	0.0231	0.0176
Echinococcus multilocularis	cyclin dependent kinase 5	0.022	0.0494	0.0269
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.022	0.0494	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.5 mg kg-1	In vivo inhibition evaluation of leukotriene inhibition in an ionophore-induced rat pleurisy at 3 mg/kg	ChEMBL.	10966751
IC50 (functional)	= 23 nM	Inhibition of calcium ionophore (A-23187) stimulated leukotriene B4 (LTB4) formation in human neutrophils at 390 nM	ChEMBL.	10966751
IC50 (functional)	= 23 nM	Inhibition of calcium ionophore (A-23187) stimulated leukotriene B4 (LTB4) formation in human neutrophils at 390 nM	ChEMBL.	10966751

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10966751

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: CHEMBL114575
PubChem: 9850972

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 187449