TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.335 | Formula: C18H15FN4O4
H donors: 1 H acceptors: 4 LogP: 1.79 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)cc(c1)C(=O)Nc1cncc(n1)Oc1cncc(c1)F
InChi: 1S/C18H15FN4O4/c1-25-13-3-11(4-14(6-13)26-2)18(24)23-16-9-21-10-17(22-16)27-15-5-12(19)7-20-8-15/h3-10H,1-2H3,(H,22,23,24)
InChiKey: LCOPKCXWBQJHNZ-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

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
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0751	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0751	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0143	0.1045
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0011	0.0122	0.0891
Schistosoma mansoni	hypothetical protein	0.0048	0.1064	0.7784
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0751	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0039	0.0834	0.6102
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0751	0.1136
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0751	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0143	0.1045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0143	0.1045
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0143	0.0242
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.5659	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1367	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.006	0.1367	0.1367
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0751	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0143	0.0242
Schistosoma mansoni	coup transcription factor	0.0012	0.0143	0.1045
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0143	0.1045
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0143
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.006	0.1367	0.2314
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0039	0.0834	0.1412
Trichomonas vaginalis	esterase, putative	0.0036	0.0751	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0751	1
Echinococcus multilocularis	FTZ F1 alpha	0.006	0.1367	0.1367
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0751	0.0751
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0143	0.0143
Mycobacterium ulcerans	lipase LipD	0.0036	0.0751	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0143	0.1045
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0751	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0751	0.5491
Toxoplasma gondii	ABC1 family protein	0.0036	0.0751	1
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0143	0.1045
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.1367	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0751	0.1136
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0751	0.5491
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0143	0.1045
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0143	0.1045
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0751	0.1136
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0143	0.0143
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0028	0.0559	0.0946
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0143	0.1045
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0028	0.0559	0.0559
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0143	0.0242
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0143	0.1045
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0143	0.1045
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0143	0.0242
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0751	0.5491
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0143	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.1367	1
Schistosoma mansoni	ap endonuclease	0.0011	0.0122	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Onchocerca volvulus		0.0036	0.0751	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0751	0.1136
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0751	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0751	0.5491
Brugia malayi	beta-lactamase family protein	0.0036	0.0751	0.5491
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0028	0.0559	0.6946
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0751	1
Onchocerca volvulus		0.0036	0.0751	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.0834	0.6102
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0751	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0751	1
Echinococcus granulosus	FTZ F1 alpha	0.0239	0.5908	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0751	0.1136
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0751	0.1271
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0751	0.1136
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0011	0.0122	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0751	0.5491
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0751	0.5491
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0028	0.0559	0.0789
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0751	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0011	0.0122	0.0891
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0143	0.1045
Brugia malayi	steroid hormone receptor	0.0012	0.0143	0.1045
Brugia malayi	ecdysteroid receptor	0.0012	0.0143	0.1045
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0143	0.0143
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0039	0.0834	0.0834
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.006	0.1367	1
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0143	0.1045
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0011	0.0122	0.5
Onchocerca volvulus		0.0036	0.0751	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0143	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0751	0.5491
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0143
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0011	0.0122	0.0206
Leishmania major	hypothetical protein, conserved	0.0036	0.0751	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0751	0.1136
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0028	0.0559	0.4086
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0011	0.0122	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0751	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0028	0.0559	0.4086
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0039	0.0834	0.0834
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0143	0.1045
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0751	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0751	0.5491
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0143	0.1045
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0751	0.5491
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0028	0.0559	0.6946
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0143	0.1045
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0011	0.0122	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0143	0.0143
Schistosoma mansoni	ap endonuclease	0.0011	0.0122	0.0891
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0026	0.051	0.3733
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0011	0.0122	0.0122
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0143	0.1045
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0028	0.0559	0.6946
Brugia malayi	beta-lactamase	0.0036	0.0751	0.5491
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0143	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0751	0.5491
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0751	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.0834	0.6102
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0143	0.1045
Brugia malayi	nuclear hormone receptor	0.0012	0.0143	0.1045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0143	0.1045
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0143	0.1045
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0039	0.0834	0.1412
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0143	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.1045
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0751	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0143	0.1045
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0143	0.1045
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0242
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0039	0.0834	0.6102
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0751	0.5491
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0143	0.1045
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0143	0.1045
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0143	0.1045
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0039	0.0834	0.6102
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0143	0.1045
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0143	0.0242
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0751	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0143	0.1045
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0011	0.0122	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0143	0.1045
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0751	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0143	0.1045
Brugia malayi	beta-lactamase family protein	0.0036	0.0751	0.5491
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0143	0.1045

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 4.5	Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization	ChEMBL.	24969015
IC50 (binding)	> 30000 nM	Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization	ChEMBL.	24969015

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: CHEMBL3314831

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 919081