TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 388.393 | Formula: C19H21FN4O4
H donors: 3 H acceptors: 4 LogP: -0.92 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCC(=O)NC1CCN(C1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChi: 1S/C19H21FN4O4/c20-14-5-12-15(24(11-1-2-11)9-13(18(12)26)19(27)28)6-16(14)23-4-3-10(8-23)22-17(25)7-21/h5-6,9-11H,1-4,7-8,21H2,(H,22,25)(H,27,28)
InChiKey: WQRWDCIVVUWKOU-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
Plasmodium vivax	SET domain protein, putative	0.0032	0.052	0.4053
Brugia malayi	Thioredoxin reductase	0.0063	0.1284	0.1161
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0235	0.1829
Toxoplasma gondii	exonuclease III APE	0.002	0.0235	0.1829
Trichomonas vaginalis	mercuric reductase, putative	0.0022	0.0281	0.0082
Brugia malayi	Protein kinase domain containing protein	0.0132	0.2955	0.2856
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0261	0.0249
Loa Loa (eye worm)	thioredoxin reductase	0.0063	0.1284	0.1275
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.001	0.0077
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.2126
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0235	0.0225
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0281	0.0438
Giardia lamblia	Hypothetical protein	0.0423	1	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0022	0.0281	0.0438
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.5128	0.5123
Brugia malayi	Fibroblast growth factor family protein	0.0423	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0022	0.0281	0.0438
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0022	0.0281	0.0438
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0261	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0423	1	1
Trypanosoma brucei	trypanothione reductase	0.0063	0.1284	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0261	0.1971
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.052	0.4053
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.052	0.4053
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0261	0.0249
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0281	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0022	0.0281	0.0438
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0261	0.0249
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0281	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0492	0.245
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0261	0.0046
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0261	0.0249
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0022	0.0281	0.0438
Onchocerca volvulus		0.0252	0.5871	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.052	0.4053
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0261	0.2033
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0261	1
Plasmodium falciparum	glutathione reductase	0.0063	0.1284	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0281	0.0438
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.052	0.2721
Loa Loa (eye worm)	hypothetical protein	0.0132	0.2955	0.2948
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0022	0.0281	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.2126
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0022	0.0281	0.0438
Toxoplasma gondii	NADPH-glutathione reductase	0.0022	0.0281	0.2187
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0261	0.2033
Plasmodium vivax	thioredoxin reductase, putative	0.0063	0.1284	1
Treponema pallidum	NADH oxidase	0.0022	0.0281	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0022	0.0281	0.0438
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.001	0.0077
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0022	0.0281	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0261	0.0046
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.052	0.4053
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0261	0.0251
Plasmodium falciparum	glutathione reductase	0.0022	0.0281	0.0438
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0261	0.0249
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0261	0.2033
Toxoplasma gondii	thioredoxin reductase	0.0063	0.1284	1
Brugia malayi	Pre-SET motif family protein	0.0222	0.5128	0.5059
Trichomonas vaginalis	glutathione reductase, putative	0.0022	0.0281	0.0082
Leishmania major	trypanothione reductase	0.0063	0.1284	1
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0261	0.2033
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0022	0.0281	0.0143
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0261	0.0249
Plasmodium falciparum	thioredoxin reductase	0.0022	0.0281	0.0438
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.2126
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0281	0.2126
Echinococcus granulosus	thioredoxin glutathione reductase	0.0063	0.1284	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0022	0.0281	0.0438
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.5871	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0261	0.0046
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0235	0.8304
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.052	0.4053
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0063	0.1284	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0022	0.0281	0.5
Plasmodium falciparum	thioredoxin reductase	0.0063	0.1284	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0022	0.0281	0.2126
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0022	0.0281	0.0438
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0281	0.2126
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0022	0.0281	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0261	0.0251
Schistosoma mansoni	ap endonuclease	0.002	0.0235	0.1829
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0022	0.0281	0.2187
Loa Loa (eye worm)	hypothetical protein	0.0423	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0022	0.0281	0.0438
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0022	0.0281	1
Plasmodium vivax	glutathione reductase, putative	0.0063	0.1284	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.001	0.00000000021142
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0063	0.1284	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0022	0.0281	1
Brugia malayi	glutathione reductase	0.0063	0.1284	0.1161
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.2126
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0261	0.0249
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.2126
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0235	0.1766
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.0438
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0022	0.0281	0.2187
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0261	0.0123
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0022	0.0281	0.0438
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0022	0.0281	0.2187
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0261	0.0251
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0235	0.8998
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.052	0.2721
Schistosoma mansoni	ap endonuclease	0.002	0.0235	0.1829
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0235	0.1766
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.052	0.2721
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0022	0.0281	0.0438
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0261	0.0249
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0261	0.0249
Trypanosoma cruzi	trypanothione reductase, putative	0.0063	0.1284	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.001	0.0077
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0261	0.0249
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.0438
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0261	0.0123
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0261	0.0123
Loa Loa (eye worm)	glutathione reductase	0.0063	0.1284	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0032	0.052	0.0511
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.001	0.0381
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0022	0.0281	0.2187
Brugia malayi	Pre-SET motif family protein	0.0032	0.052	0.0386
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0235	0.0097
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0281	0.2126

Activities

Activity type	Activity value	Assay description	Source	Reference
Cleavage (functional)	= 2.5 ug ml-1	In vitro concentration inhibiting DNA gyrase induced cleavage in E. coli H560.	ChEMBL.	1366133
MIC (functional)	= 0.1 ug ml-1	In vitro antibacterial activity against gram positive S. pyogenes C-203.	ChEMBL.	1366133
MIC (functional)	= 0.4 ug ml-1	In vitro antibacterial activity against gram negative E. cloacae MA 2646.	ChEMBL.	1366133
MIC (functional)	= 0.4 ug ml-1	In vitro antibacterial activity against gram negative E. coli Vogel.	ChEMBL.	1366133
MIC (functional)	= 0.4 ug ml-1	In vitro antibacterial activity against gram positive S. aureus UC76.	ChEMBL.	1366133
MIC (functional)	= 0.4 ug ml-1	In vitro antibacterial activity against gram positive S. pneumoniae SV-1.	ChEMBL.	1366133
MIC (functional)	= 0.8 ug ml-1	In vitro antibacterial activity against gram negative K. pneumoniae MGH-2.	ChEMBL.	1366133
MIC (functional)	= 1.6 ug ml-1	In vitro antibacterial activity against gram negative P. rettgeri M-1771.	ChEMBL.	1366133
MIC (functional)	= 1.6 ug ml-1	In vitro antibacterial activity against gram negative P. aeruginosa UI-18.	ChEMBL.	1366133
MIC (functional)	= 1.6 ug ml-1	In vitro antibacterial activity against gram positive E. laec MGH-2.	ChEMBL.	1366133
MIC (functional)	= 3.1 ug ml-1	In vitro antibacterial activity against gram positive S. aureus H-228.	ChEMBL.	1366133
PD50 (functional)	= 1.1 mg kg-1	In vivo potency against acute systemic infection in mouse caused by E. coli vogel on subcutaneous injection.	ChEMBL.	1366133
PD50 (functional)	= 6.3 mg kg-1	In vivo potency against acute systemic infection in mouse caused by E. coli Vogel on oral administration by gavage.	ChEMBL.	1366133
PD50 (functional)	= 18 mg kg-1	In vivo potency against acute systemic infection in mouse caused by S. pneumoniae SV-1 on subcutaneous injection.	ChEMBL.	1366133
PD50 (functional)	> 100 mg kg-1	In vivo potency against acute systemic infection in mouse caused by S. pneumoniae SV-1 on oral administration by gavage.	ChEMBL.	1366133
S	= 0.22 mg ml-1	Solubility (at pH 7.4)	ChEMBL.	1366133
S	> 100 mg ml-1	Aqueous solubility	ChEMBL.	1366133
S	> 100 mg ml-1	Solubility (in 0.1 N HCl)	ChEMBL.	1366133
S	> 100 mg ml-1	Solubility (at pH 4)	ChEMBL.	1366133

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

No external resources registered for this compound

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 73121