TDR Targets

Basic information

Technical information

TDR Targets ID: 44960
Name: 4-oxo-2-[3-[(E)-2-quinolin-2-ylethenyl]phenyl ]chromene-8-carboxylic acid
MW: 419.428 | Formula: C27H17NO4
H donors: 1 H acceptors: 4 LogP: 5.28 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1cccc2c1oc(cc2=O)c1cccc(c1)/C=C/c1ccc2c(n1)cccc2
InChi: 1S/C27H17NO4/c29-24-16-25(32-26-21(24)8-4-9-22(26)27(30)31)19-7-3-5-17(15-19)11-13-20-14-12-18-6-1-2-10-23(18)28-20/h1-16H,(H,30,31)/b13-11+
InChiKey: ZECLHDRRSBEUDJ-ACCUITESSA-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-oxo-2-[3-[(E)-2-(2-quinolyl)vinyl]phenyl]chromene-8-carboxylic acid
4-oxo-2-[3-[(E)-2-(2-quinolyl)vinyl]phenyl]-1-benzopyran-8-carboxylic acid
4-keto-2-[3-[(E)-2-(2-quinolyl)vinyl]phenyl]chromene-8-carboxylic acid
4-oxo-2-[3-[(E)-2-(2-quinolyl)vinyl]phenyl]-8-chromenecarboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Cysteinyl leukotriene receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	allatostatin A receptor	Cysteinyl leukotriene receptor 1	340 aa	318 aa	23.6 %
Schistosoma mansoni	neuropeptide F-like receptor	Cysteinyl leukotriene receptor 1	340 aa	279 aa	21.1 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Cysteinyl leukotriene receptor 1	340 aa	313 aa	21.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Cysteinyl leukotriene receptor 1	340 aa	309 aa	23.0 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Cysteinyl leukotriene receptor 1	340 aa	309 aa	26.5 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	303 aa	21.1 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	280 aa	26.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Cysteinyl leukotriene receptor 1	340 aa	307 aa	25.1 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Cysteinyl leukotriene receptor 1	340 aa	286 aa	23.8 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	311 aa	19.3 %
Echinococcus multilocularis	neuropeptide receptor	Cysteinyl leukotriene receptor 1	340 aa	300 aa	24.7 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	298 aa	21.5 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	304 aa	22.0 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	317 aa	19.9 %
Echinococcus granulosus	tachykinin peptides receptor 99D	Cysteinyl leukotriene receptor 1	340 aa	309 aa	22.3 %
Brugia malayi	GnHR receptor homolog	Cysteinyl leukotriene receptor 1	340 aa	317 aa	19.2 %
Echinococcus granulosus	neuropeptide receptor	Cysteinyl leukotriene receptor 1	340 aa	299 aa	24.1 %
Echinococcus granulosus	allatostatin A receptor	Cysteinyl leukotriene receptor 1	340 aa	330 aa	23.6 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	317 aa	25.2 %
Schistosoma mansoni	opsin-like receptor	Cysteinyl leukotriene receptor 1	340 aa	324 aa	23.8 %
Schistosoma mansoni	neuropeptide receptor	Cysteinyl leukotriene receptor 1	340 aa	302 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	orotidine-5'-phosphate decarboxylase	0.0748	0.4286	1
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0167	0.0803	0.0778
Mycobacterium ulcerans	orotate phosphoribosyltransferase	0.0097	0.038	0.0354
Brugia malayi	hypothetical protein	0.0035	0.0011	0.0019
Trypanosoma brucei	DNA polymerase eta, putative	0.0063	0.0177	0.0252
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0093	0.0155
Brugia malayi	Phospholipase A2 family protein	0.009	0.0342	0.0571
Leishmania major	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0058	0.0147	0.0213
Schistosoma mansoni	hypothetical protein	0.0167	0.0798	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0803	0.1341
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0027	0.0011
Leishmania major	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative	0.0249	0.129	0.2129
Trypanosoma brucei	phosphoglycerate kinase	0.0167	0.0803	0.1302
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0058	0.0147	0.0442
Trypanosoma brucei	phosphoglycerate kinase, putative	0.0061	0.0167	0.0236
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0167	0.0803	0.2857
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1031	0.5988	1
Brugia malayi	thymidylate synthase	0.1031	0.5988	1
Echinococcus granulosus	cysteine protease atg4b	0.0058	0.0147	0.0227
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1031	0.5988	0.5977
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0093	0.0155
Plasmodium vivax	phosphoglycerate kinase, putative	0.0167	0.0803	0.0755
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0027	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0177	0.0295
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0167	0.0803	0.1312
Onchocerca volvulus		0.1031	0.5988	1
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0167	0.0803	0.1312
Plasmodium vivax	orotidine 5'-phosphate decarboxylase, putative	0.022	0.1116	0.1314
Loa Loa (eye worm)	hypothetical protein	0.009	0.0342	0.0571
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0011	0.0019
Brugia malayi	Phosphoglycerate kinase	0.0061	0.0167	0.028
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0249	0.129	0.2129
Mycobacterium ulcerans	FAD-dependent thymidylate synthase	0.17	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0093	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0147	0.0245
Trypanosoma brucei	phosphoglycerate kinase	0.0061	0.0167	0.0236
Echinococcus granulosus	geminin	0.0167	0.0798	0.1317
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0038	0.0027	0.0026
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1031	0.5988	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0027	0.0011
Echinococcus multilocularis	dna polymerase eta	0.0063	0.0177	0.0277
Brugia malayi	Phosphoglycerate kinase	0.0167	0.0803	0.1341
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0038	0.0027	0.0026
Loa Loa (eye worm)	thymidylate synthase	0.1031	0.5988	1
Echinococcus multilocularis	thymidylate synthase	0.1031	0.5988	1
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.022	0.1116	0.1837
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0061	0.0167	0.0247
Brugia malayi	hypothetical protein	0.0491	0.2743	0.4581
Entamoeba histolytica	peptidase, C54 family	0.0058	0.0147	0.1713
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0167	0.0803	0.2857
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.0027	0.0045
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0167	0.0803	0.044
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0249	0.129	0.2155
Onchocerca volvulus	Phospholipase A2 homolog	0.043	0.2377	0.3604
Trypanosoma cruzi	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0058	0.0147	0.0213
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1031	0.5988	1
Echinococcus granulosus	phosphoglycerate kinase 1	0.0167	0.0803	0.1325
Trichomonas vaginalis	conserved hypothetical protein	0.0491	0.2743	1
Echinococcus granulosus	dna polymerase eta	0.0063	0.0177	0.0277
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0061	0.0167	0.0247
Echinococcus granulosus	Peptidase C54	0.0058	0.0147	0.0227
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0167	0.0803	0.1325
Mycobacterium tuberculosis	Probable thymidylate synthase ThyX (ts) (TSase)	0.17	1	1
Echinococcus multilocularis	Peptidase C54	0.0058	0.0147	0.0227
Schistosoma mansoni	autophagin-1 (C54 family)	0.0058	0.0147	0.0245
Mycobacterium tuberculosis	Hypothetical protein	0.0491	0.2743	0.2724
Schistosoma mansoni	hypothetical protein	0.0035	0.0011	0.0019
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1031	0.5988	1
Mycobacterium ulcerans	thymidylate synthase	0.1031	0.5988	0.5977
Toxoplasma gondii	orotate phosphoribosyltransferase	0.0097	0.038	0.0603
Mycobacterium tuberculosis	Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase)	0.0097	0.038	0.0354
Trypanosoma brucei	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0249	0.129	0.212
Brugia malayi	MH2 domain containing protein	0.0117	0.0503	0.084
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0038	0.0027	0.0011
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0491	0.2743	0.4563
Mycobacterium leprae	Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase)	0.022	0.1116	0.0766
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.0503	0.084
Plasmodium falciparum	phosphoglycerate kinase	0.0167	0.0803	0.0755
Treponema pallidum	phosphoglycerate kinase	0.0167	0.0803	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0038	0.0027	0.0026
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0058	0.0147	0.0442
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1031	0.5988	1
Toxoplasma gondii	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase	0.022	0.1116	0.1837
Giardia lamblia	Phosphoglycerate kinase	0.0167	0.0803	1
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0167	0.0803	0.1312
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0167	0.0803	0.1312
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.0061	0.0167	0.0247
Echinococcus multilocularis	geminin	0.0167	0.0798	0.1317
Trypanosoma cruzi	DNA polymerase eta, putative	0.0063	0.0177	0.0263
Schistosoma mansoni	family C54 unassigned peptidase (C54 family)	0.0058	0.0147	0.0245
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0249	0.129	0.214
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0038	0.0027	0.0045
Schistosoma mansoni	phosphoglycerate kinase	0.0167	0.0803	0.1341
Leishmania major	DNA polymerase eta, putative	0.0063	0.0177	0.0263
Leishmania major	DNA polymerase kappa, putative	0.0038	0.0027	0.0011
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0167	0.0803	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0038	0.0027	0.0045
Echinococcus multilocularis	cysteine protease atg4b	0.0058	0.0147	0.0227
Schistosoma mansoni	hypothetical protein	0.0167	0.0798	0.1333
Trypanosoma brucei	phosphoglycerate kinase	0.0167	0.0803	0.1302
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0058	0.0147	0.0442
Loa Loa (eye worm)	hypothetical protein	0.043	0.2377	0.3969
Mycobacterium ulcerans	phosphoglycerate kinase	0.0167	0.0803	0.0778
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0058	0.0147	0.0442
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1031	0.5988	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1031	0.5988	1
Schistosoma mansoni	DNA polymerase eta	0.0063	0.0177	0.0295
Echinococcus granulosus	dna polymerase kappa	0.0038	0.0027	0.0026
Trichomonas vaginalis	Clan CA, family C54, ATG4-like cysteine peptidase	0.0058	0.0147	0.0442
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0061	0.0167	0.0247
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0167	0.0803	0.1312
Trypanosoma brucei	AUT2/APG4/ATG4 cysteine peptidase, putative	0.0058	0.0147	0.0202
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0061	0.0167	0.0247
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0167	0.0803	0.1312
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0027	0.0011
Mycobacterium ulcerans	orotidine 5'-phosphate decarboxylase	0.022	0.1116	0.1093
Brugia malayi	ImpB/MucB/SamB family protein	0.0063	0.0177	0.0295
Mycobacterium tuberculosis	Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (ompdecase)	0.0068	0.0206	0.0179
Chlamydia trachomatis	phosphoglycerate kinase	0.0167	0.0803	0.5
Schistosoma mansoni	family C54 unassigned peptidase (C54 family)	0.0058	0.0147	0.0245
Onchocerca volvulus		0.0596	0.3376	0.5373
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0093	0.0155
Echinococcus granulosus	thymidylate synthase	0.1031	0.5988	1
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0249	0.129	0.2129
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0061	0.0167	0.0247
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0038	0.0027	0.0045
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1031	0.5988	0.5829
Plasmodium falciparum	orotidine 5'-phosphate decarboxylase	0.022	0.1116	0.1314
Schistosoma mansoni	phosphoglycerate kinase	0.0167	0.0803	0.1341
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0249	0.129	0.2155
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0249	0.129	0.214
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0038	0.0027	0.0195
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.0503	0.084
Brugia malayi	Peptidase family C54 containing protein	0.0058	0.0147	0.0245
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.0167	0.0803	0.1083
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0249	0.129	0.2155

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 17 nM	Binding affinity of the compound towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]-LTD4 radioligand	ChEMBL.	9554877
IC50 (binding)	= 17 nM	Binding affinity of the compound towards Cysteinyl leukotriene D4 receptor (cysLT1) was measured by the displacement of [3H]-LTD4 radioligand	ChEMBL.	9554877
IC50 (functional)	= 42 nM	Ex vivo inhibition of LTD4 induced contraction of guinea pig ileum.	ChEMBL.	9554876
Kd (binding)	= 17 nM	In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]-LTD4.	ChEMBL.	9554876
Kd (binding)	= 17 nM	In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]-LTD4.	ChEMBL.	9554876

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: CHEMBL284624
PubChem: 10526098

Bibliographic References

2 literature references were 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 44960