TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.4 | Formula: C21H20FN3O3
H donors: 1 H acceptors: 3 LogP: 1.3 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccccc1
InChi: 1S/C21H20FN3O3/c1-23-7-9-24(10-8-23)19-12-18-15(11-17(19)22)20(26)16(21(27)28)13-25(18)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,27,28)
InChiKey: KEIBPZLRGULPRB-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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0217	0.0288	0.0307
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0217	0.0288	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0031	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0217	0.0288	0.0307
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0217	0.0288	0.0307
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0217	0.0288	0.0307
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0217	0.0288	0.0307
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0217	0.0288	0.0307
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.3841	0.9382	1
Echinococcus multilocularis	FTZ F1 alpha	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0217	0.0288	0.0307
Onchocerca volvulus		0.0217	0.0288	0.0307
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0217	0.0288	0.0307
Loa Loa (eye worm)	dihydrofolate reductase	0.0463	0.0906	0.0965
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Schistosoma mansoni	thymidylate kinase	0.0306	0.0512	0.0545
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0115	0.0031	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0031	0.0033
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0217	0.0288	0.0307
Echinococcus granulosus	thymidylate kinase	0.0306	0.0512	0.0545
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.3841	0.9382	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0217	0.0288	0.0307
Onchocerca volvulus	Putative thymidylate kinase	0.0306	0.0512	0.0545
Brugia malayi	hypothetical protein	0.0115	0.0031	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0217	0.0288	0.0307
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0115	0.0031	0.0033
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase)	0.1577	0.3699	0.3594
Leishmania major	deoxyuridine triphosphatase, putative,dUTP diphosphatase	0.0367	0.0663	0.0621
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0217	0.0288	0.0307
Giardia lamblia	CDC8	0.0306	0.0512	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0217	0.0288	0.0307
Echinococcus granulosus	ecdysone induced protein 78C	0.0217	0.0288	0.0307
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0217	0.0288	0.0307
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0217	0.0288	0.0307
Brugia malayi	nuclear receptor RXR	0.0115	0.0031	0.0033
Brugia malayi	steroid hormone receptor	0.0217	0.0288	0.0307
Echinococcus multilocularis	dihydrofolate reductase	0.0463	0.0906	0.0965
Schistosoma mansoni	hypothetical protein	0.0216	0.0284	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Onchocerca volvulus		0.3841	0.9382	1
Brugia malayi	dihydrofolate reductase family protein	0.0463	0.0906	0.0965
Brugia malayi	Nuclear hormone receptor-like 1	0.0217	0.0288	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0463	0.0906	0.0444
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.4087	1	1
Echinococcus granulosus	thymidylate synthase	0.3841	0.9382	1
Treponema pallidum	thymidylate kinase (tmk)	0.0306	0.0512	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0217	0.0288	0.0307
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0217	0.0288	0.0307
Echinococcus granulosus	FTZ F1 alpha	0.0217	0.0288	0.0307
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0217	0.0288	0.0307
Schistosoma mansoni	thyroid hormone receptor	0.0217	0.0288	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0031	0.0033
Trypanosoma cruzi	deoxyuridine triphosphatase, putative	0.0367	0.0663	0.0621
Brugia malayi	hypothetical protein	0.0115	0.0031	0.0033
Trypanosoma cruzi	thymidylate kinase, putative	0.0306	0.0512	0.0469
Schistosoma mansoni	thyroid hormone receptor	0.0217	0.0288	0.0307
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0217	0.0288	0.0307
Schistosoma mansoni	RAR-like nuclear receptor	0.0217	0.0288	0.0307
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.4087	1	1
Brugia malayi	thymidylate synthase	0.3841	0.9382	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0217	0.0288	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Schistosoma mansoni	hypothetical protein	0.0306	0.0512	0.0545
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0463	0.0906	0.0444
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0115	0.0031	0.0033
Trypanosoma brucei	thymidylate kinase, putative	0.0306	0.0512	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0217	0.0288	0.0307
Echinococcus multilocularis	thymidylate synthase	0.3841	0.9382	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0217	0.0288	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0031	0.0033
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0217	0.0288	0.0307
Onchocerca volvulus	Bile acid receptor homolog	0.0217	0.0288	0.0307
Trypanosoma brucei	thymidylate kinase, putative	0.0306	0.0512	0.0234
Trypanosoma cruzi	deoxyuridine triphosphatase, putative	0.0367	0.0663	0.0621
Brugia malayi	Dihydrofolate reductase	0.0463	0.0906	0.0965
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.4087	1	1
Chlamydia trachomatis	dihydrofolate reductase	0.0463	0.0906	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyX (ts) (TSase)	0.1577	0.3699	0.3594
Mycobacterium ulcerans	thymidylate synthase	0.3841	0.9382	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0217	0.0288	0.0307
Leishmania major	thymidylate kinase-like protein	0.0306	0.0512	0.0469
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0115	0.0031	0.0033
Schistosoma mansoni	nuclear hormone receptor	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor-like 1	0.0115	0.0031	0.0033
Brugia malayi	thymidylate kinase	0.0306	0.0512	0.0545
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.1827	0.4328	0.4303
Echinococcus multilocularis	thymidylate kinase	0.0306	0.0512	0.0545
Loa Loa (eye worm)	thymidylate kinase	0.0306	0.0512	0.0545
Brugia malayi	Steroid receptor seven-up type 2	0.0217	0.0288	0.0307
Brugia malayi	nuclear hormone receptor	0.0217	0.0288	0.0307
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0217	0.0288	0.0307
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0217	0.0288	0.0307
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0463	0.0906	0.0444
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor-like 1	0.0115	0.0031	0.0033
Mycobacterium ulcerans	FAD-dependent thymidylate synthase	0.1577	0.3699	0.3594
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0217	0.0288	0.0307
Schistosoma mansoni	retinoic acid receptor RXR	0.0217	0.0288	0.0307
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0217	0.0288	0.0307
Loa Loa (eye worm)	thymidylate synthase	0.3841	0.9382	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0217	0.0288	0.0307
Echinococcus multilocularis	ecdysone induced protein 78C	0.0217	0.0288	0.0307
Brugia malayi	hypothetical protein	0.1827	0.4328	0.4613
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0217	0.0288	0.0307
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0217	0.0288	0.0307
Schistosoma mansoni	dihydrofolate reductase	0.0463	0.0906	0.0965
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0217	0.0288	0.0307
Mycobacterium tuberculosis	Hypothetical protein	0.1827	0.4328	0.4303
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0217	0.0288	0.0307
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0217	0.0288	0.0307
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.3841	0.9382	1
Schistosoma mansoni	thymidylate kinase	0.0306	0.0512	0.0545
Onchocerca volvulus	Protein ultraspiracle homolog	0.0217	0.0288	0.0307
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0115	0.0031	0.0033
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0217	0.0288	0.0307
Brugia malayi	ecdysteroid receptor	0.0217	0.0288	0.0307
Loa Loa (eye worm)	steroid hormone receptor	0.0217	0.0288	0.0307
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.4087	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0217	0.0288	0.0307
Trypanosoma brucei	deoxyuridine triphosphatase, putative	0.0367	0.0663	0.039
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0217	0.0288	0.0307
Schistosoma mansoni	coup transcription factor	0.0217	0.0288	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0031	0.0033
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.0306	0.0512	0.5
Trypanosoma cruzi	thymidylate kinase, putative	0.0306	0.0512	0.0469
Trichomonas vaginalis	conserved hypothetical protein	0.1827	0.4328	1
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0288	0.0307
Brugia malayi	nuclear receptor NHR-88	0.0217	0.0288	0.0307
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0217	0.0288	0.0307
Echinococcus granulosus	dihydrofolate reductase	0.0463	0.0906	0.0965
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.4087	1	1
Entamoeba histolytica	Thymidylate kinase, putative	0.0306	0.0512	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.2 ug ml-1	Compound was tested in vitro for antibiotic activity against the bacteria Klebsiella pneumoniae 8045	ChEMBL.	3090265
MIC (functional)	= 0.2 ug ml-1	Minimum inhibition concentration in vitro determined against Klebsiella pneumoniae 8045	ChEMBL.	3934382
MIC (functional)	= 0.78 ug ml-1	The compound was tested in vitro for antibiotic activity against Staphylococcus aureus ATCC 6538P	ChEMBL.	3090265
MIC (functional)	= 0.78 ug ml-1	The compound was tested in vitro for antibiotic activity against Staphylococcus aureus 686B	ChEMBL.	3090265
MIC (functional)	= 0.78 ug ml-1	The compound was tested in vitro for antibiotic activity against Staphylococcus epidermidis 3519	ChEMBL.	3090265
MIC (functional)	= 0.78 ug ml-1	Compound was tested in vitro for antibiotic activity against the bacteria Escherichia coli juhl	ChEMBL.	3090265
MIC (functional)	= 0.78 ug ml-1	Minimum inhibition concentration in vitro determined against Staphylococcus aureus ATCC 6538P	ChEMBL.	3934382
MIC (functional)	= 0.78 ug ml-1	Minimum inhibition concentration in vitro determined against Staphylococcus aureus CMX 686B	ChEMBL.	3934382
MIC (functional)	= 0.78 ug ml-1	Minimum inhibition concentration in vitro determined against Staphylococcus epidermidis 3519	ChEMBL.	3934382
MIC (functional)	= 0.78 ug ml-1	Minimum inhibition concentration in vitro determined against Escherichia coli juhl	ChEMBL.	3934382
MIC (functional)	= 0.78 ug ml-1	Compound was tested in vitro for antibiotic activity against the bacteria Escherichia coli juhl	ChEMBL.	3090265
MIC (functional)	= 0.78 ug ml-1	Minimum inhibition concentration in vitro determined against Escherichia coli juhl	ChEMBL.	3934382
MIC (functional)	= 1.56 ug ml-1	Compound was tested in vitro for antibiotic activity against bacteria Enterobacter aerogenes ATCC 13048	ChEMBL.	3090265
MIC (functional)	= 1.56 ug ml-1	Compound was tested in vitro for antibiotic activity against the bacteria Acinetobacter sp. CMX669	ChEMBL.	3090265
MIC (functional)	= 1.56 ug ml-1	Minimum inhibition concentration in vitro determined against Enterobacteri aerogenes ATCC 13048	ChEMBL.	3934382
MIC (functional)	= 1.56 ug ml-1	Minimum inhibition concentration in vitro determined against Actinetobacter sp CMX669	ChEMBL.	3934382
MIC (functional)	= 3.1 ug ml-1	The compound was tested in vitro for antibiotic activity against Staphylococcus pyogenes 930	ChEMBL.	3090265
MIC (functional)	= 3.1 ug ml-1	Compound was tested in vitro for antibiotic activity against the bacteria Pseudomonas aeruginosa K799/WT	ChEMBL.	3090265
MIC (functional)	= 3.1 ug ml-1	Minimum inhibition concentration in vitro determined against Streptococcus pyogenes 930	ChEMBL.	3934382
MIC (functional)	= 3.1 ug ml-1	Minimum inhibition concentration in vitro determined against Pseudomona aeruginosa K799/WT	ChEMBL.	3934382
MIC (functional)	= 6.2 ug ml-1	Compound was tested in vitro for antibiotic activity against the bacteria Pseudomonas aeruginosa 5007	ChEMBL.	3090265
MIC (functional)	= 6.2 ug ml-1	Minimum inhibition concentration in vitro determined against Pseudomona aeruginosa 5007	ChEMBL.	3934382
MIC (functional)	= 12.5 ug ml-1	The compound was tested in vitro for antibiotic activity against Staphylococcus faecium ATCC 8043	ChEMBL.	3090265
MIC (functional)	= 12.5 ug ml-1	Minimum inhibition concentration in vitro determined against Streptococcus faecium ATCC 8043	ChEMBL.	3934382
pMIC (functional)	= 0.25 M l-1	Biological activity against Escherichia coli N1HJ JC-2 relative to norfloxacin.	ChEMBL.	1992111
pMIC (functional)	= 0.25 M l-1	Biological activity against Escherichia coli N1HJ JC-2 relative to norfloxacin.	ChEMBL.	1992111

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: CHEMBL28781

Bibliographic References

3 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 39141