TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 415.408 | Formula: C22H20F3N3O2
H donors: 2 H acceptors: 2 LogP: 4.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cccc(c1)NC(=O)Nc1cccn(c1=O)Cc1cccc(c1)C(F)(F)F
InChi: 1S/C22H20F3N3O2/c1-2-15-6-4-9-18(13-15)26-21(30)27-19-10-5-11-28(20(19)29)14-16-7-3-8-17(12-16)22(23,24)25/h3-13H,2,14H2,1H3,(H2,26,27,30)
InChiKey: MVRLUHYYUWCASB-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	prostaglandin E receptor 3 (subtype EP3)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0255	0.0399
Echinococcus granulosus	caspase 2	0.003	0.0498	0.0498
Loa Loa (eye worm)	hypothetical protein	0.01	0.2707	0.6791
Leishmania major	delta-5 fatty acid desaturase	0.01	0.2707	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.043	0.1078
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0255	0.0399
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0131	0.033
Toxoplasma gondii	PAN domain-containing protein	0.0285	0.856	1
Onchocerca volvulus	Putative endochitinase	0.0082	0.2143	0.5219
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.043	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.008	0.2071	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0255	0.0399
Loa Loa (eye worm)	FAT-3 protein	0.01	0.2707	0.6791
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0255	0.0255
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0255	0.0399
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0028	0.043	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0255	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0255	0.0399
Onchocerca volvulus		0.01	0.2717	0.6708
Onchocerca volvulus		0.0116	0.3223	0.8021
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1081	0.2712
Echinococcus multilocularis	transfer RNA-Lys	0.0044	0.0943	0.0943
Loa Loa (eye worm)	hypothetical protein	0.003	0.0498	0.1249
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0028	0.043	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0028	0.043	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.043	1
Brugia malayi	endochitinase	0.0073	0.1864	0.5605
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0255	0.0399
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0022	0.0255	0.032
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.008	0.2071	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Toxoplasma gondii	PAN domain-containing protein	0.0285	0.856	1
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.1829	0.1829
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0255	0.0399
Schistosoma mansoni	hypothetical protein	0.0116	0.3223	0.5776
Schistosoma mansoni	retinoic acid receptor RXR	0.0119	0.3303	0.5931
Plasmodium falciparum	conserved protein, unknown function	0.0116	0.3223	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0131	0.033
Brugia malayi	hypothetical protein	0.003	0.0498	0.1185
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0028	0.043	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0255	0.0255
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0131	0.033
Schistosoma mansoni	fatty acid desaturase	0.01	0.2717	0.4791
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0664	0.0796
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0255	0.0255
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0028	0.0446	0.0446
Echinococcus granulosus	apoptotic protease activating factor 1	0.003	0.0498	0.0498
Onchocerca volvulus		0.014	0.3986	1
Schistosoma mansoni	single-minded	0.0072	0.1822	0.3048
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Loa Loa (eye worm)	hypothetical protein	0.009	0.2392	0.5999
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0255	0.0639
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0255	0.0255
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0255	0.0255
Brugia malayi	PAS domain containing protein	0.0072	0.1822	0.5466
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0255	0.0255
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.008	0.2071	1
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0116	0.3223	0.3223
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0028	0.043	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0664	0.0664
Onchocerca volvulus	Putative endochitinase	0.0082	0.2143	0.5219
Brugia malayi	endochitinase	0.0082	0.2143	0.6507
Echinococcus multilocularis	apoptotic protease activating factor 1	0.003	0.0498	0.0498
Brugia malayi	Cell death protein 3 precursor	0.003	0.0498	0.1185
Brugia malayi	Delta5 fatty acid desaturase	0.01	0.2707	0.8331
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0028	0.043	0.5
Brugia malayi	ecdysteroid receptor	0.0022	0.0255	0.0399
Trichomonas vaginalis	adenylate cyclase, putative	0.0028	0.043	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0255	0.0255
Onchocerca volvulus	Putative endochitinase	0.0073	0.1864	0.4496
Trichomonas vaginalis	guanylate cyclase, putative	0.0028	0.043	1
Onchocerca volvulus		0.003	0.0498	0.095
Loa Loa (eye worm)	hypothetical protein	0.0116	0.3223	0.8086
Mycobacterium ulcerans	putative regulatory protein	0.0044	0.0943	0.4518
Schistosoma mansoni	hypothetical protein	0.003	0.0498	0.0473
Onchocerca volvulus		0.0048	0.1081	0.2463
Brugia malayi	hypothetical protein	0.0035	0.0664	0.1723
Schistosoma mansoni	hypothetical protein	0.0035	0.0664	0.0796
Echinococcus granulosus	aryl hydrocarbon receptor	0.0141	0.4003	0.4003
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0255	0.0399
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0255	0.0399
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0116	0.3223	1
Onchocerca volvulus	Putative endochitinase	0.0073	0.1864	0.4496
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0255	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0116	0.3223	0.8086
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0255	0.0255
Loa Loa (eye worm)	cuticular endochitinase	0.0073	0.1864	0.4677
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1524	0.3823
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0255	0.0639
Brugia malayi	bHLH-PAS transcription factor	0.0044	0.0943	0.2626
Plasmodium vivax	hypothetical protein, conserved	0.0116	0.3223	0.5
Onchocerca volvulus	Putative endochitinase	0.0082	0.2143	0.5219
Schistosoma mansoni	hypothetical protein	0.0024	0.0299	0.0087
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0131	0.033
Onchocerca volvulus		0.0045	0.096	0.2148
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0255	0.0639
Onchocerca volvulus		0.0022	0.0255	0.032
Loa Loa (eye worm)	hypothetical protein	0.014	0.3986	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3108	0.7797
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0028	0.043	1
Loa Loa (eye worm)	chitinase I	0.0073	0.1864	0.4677
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0255	0.0255
Toxoplasma gondii	hypothetical protein	0.0116	0.3223	0.3668
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3124	0.7838
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0131	0.033
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0255	0.0399
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0664	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Brugia malayi	hypothetical protein	0.0028	0.043	0.0965
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0255	0.0255
Loa Loa (eye worm)	PAN domain-containing protein	0.0018	0.0131	0.033
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0028	0.043	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0255	0.0639
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0028	0.043	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0255	0.0255
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0028	0.0446	0.0446
Onchocerca volvulus	Cell death protein 3 homolog	0.003	0.0498	0.095
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0119	0.3303	0.3303
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0255	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0255	0.0399
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0028	0.043	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.043	1
Leishmania major	chitinase	0.0073	0.1864	0.6299
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0028	0.043	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0185	0.5394	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0255	0.0255
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0141	0.4003	0.4003
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.1829	0.1829
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0019	0.015	1
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0028	0.0446	0.1119
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0255	0.0639
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0113	0.3108	0.9627
Mycobacterium ulcerans	chitinase/cellulase	0.0062	0.1524	0.7341
Echinococcus multilocularis	tumor protein p63	0.0331	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0255	0.0399
Brugia malayi	steroid hormone receptor	0.0022	0.0255	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0255	0.0399
Onchocerca volvulus	Bile acid receptor homolog	0.0022	0.0255	0.032
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0255	0.0255
Echinococcus granulosus	single minded 2	0.0044	0.0943	0.0943
Onchocerca volvulus	Protein ultraspiracle homolog	0.0022	0.0255	0.032
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0255	0.0639
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0255	0.0639
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.1081	0.1608
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0255	0.0255
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0255	0.0399
Mycobacterium tuberculosis	Possible chitinase	0.0062	0.1524	0.7341
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0255	0.0399
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0255	0.0255
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0255	0.0255
Loa Loa (eye worm)	microfilarial chitinase	0.0071	0.1803	0.4522
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.0028	0.043	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0107	0.2949	0.5
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0107	0.2932	0.2932
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0255	0.0639
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.008	0.2071	1
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0116	0.3223	0.3223
Brugia malayi	nuclear hormone receptor	0.0022	0.0255	0.0399
Loa Loa (eye worm)	hypothetical protein	0.003	0.0498	0.1249
Entamoeba histolytica	chitinase, putative	0.0073	0.1864	1
Schistosoma mansoni	caspase-7 (C14 family)	0.003	0.0498	0.0473
Onchocerca volvulus		0.0116	0.3223	0.8021
Echinococcus multilocularis	caspase 2	0.003	0.0498	0.0498
Mycobacterium leprae	Possible regulatory protein	0.0028	0.043	0.2022
Mycobacterium ulcerans	chitinase/cellulase	0.0062	0.1524	0.7341
Brugia malayi	Endochitinase	0.0082	0.2143	0.6507

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 6.7	Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay	ChEMBL.	20926294

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: CHEMBL1272031

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 1255853