TDR Targets

Basic information

Technical information

TDR Targets ID: 14975
Name: 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopr opyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
MW: 377.385 | Formula: C19H21F2N3O3
H donors: 2 H acceptors: 3 LogP: 0.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(C1CCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1)N
InChi: 1S/C19H21F2N3O3/c1-9(22)10-4-5-23(7-10)17-14(20)6-12-16(15(17)21)24(11-2-3-11)8-13(18(12)25)19(26)27/h6,8-11H,2-5,7,22H2,1H3,(H,26,27)
InChiKey: UBOWFNLNGQTYJB-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

7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
7-[3-(1-aminoethyl)-1-pyrrolidinyl]-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
7-[3-(1-azanylethyl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
7-[3-(1-aminoethyl)pyrrolidino]-1-cyclopropyl-6,8-difluoro-4-keto-quinoline-3-carboxylic acid
7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-keto-quinoline-3-carboxylic acid

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
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0033	0.0994	0.5561
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2178	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0148	0.612	0.6015
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0378	0.2115
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.0263	0.0423
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0645	0.25
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0016	0.0264	0.0426
Schistosoma mansoni	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0645	0.296
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.2178	0.4088
Schistosoma mansoni	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0016	0.0264	0.1476
Toxoplasma gondii	exonuclease III APE	0.0019	0.0378	0.1736
Leishmania major	silent information regulator 2, putative	0.0016	0.0264	0.1211
Trypanosoma brucei	SIR2-like protein 4, putative	0.0016	0.0264	0.1476
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.005	0.1787	0.783
Leishmania major	hypothetical protein, conserved	0.0025	0.0645	0.296
Echinococcus granulosus	NAD dependent deacetylase sirtuin 7	0.0016	0.0264	0.0426
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.2178	1
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0016	0.0264	0.0426
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0378	0.0124
Schistosoma mansoni	ap endonuclease	0.0019	0.0378	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0645	0.0392
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0263	0.0423
Loa Loa (eye worm)	transcriptional regulator	0.0016	0.0264	0.0001
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.5267	0.5139
Loa Loa (eye worm)	transcription factor SMAD2	0.0236	1	1
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0033	0.0994	0.4564
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.2178	1
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.005	0.1787	0.8207
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.0263	0.0423
Echinococcus multilocularis	smad	0.0016	0.0263	0.0423
Toxoplasma gondii	histone deacetylase SIR2	0.005	0.1787	0.8207
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0263	0.0423
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2178	0.4088
Echinococcus multilocularis	Smad4	0.0016	0.0263	0.0423
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.005	0.1787	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.1029	0.5021
Schistosoma mansoni	rotamase	0.0033	0.1029	0.1889
Loa Loa (eye worm)	RNA binding protein	0.0129	0.5267	0.5139
Toxoplasma gondii	peptidylprolyl isomerase	0.0033	0.0994	0.4564
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0378	0.0597
Leishmania major	sir2-family protein-like protein	0.0016	0.0264	0.1211
Schistosoma mansoni	hypothetical protein	0.0047	0.1629	0.3039
Echinococcus multilocularis	expressed protein	0.0033	0.1029	0.1889
Echinococcus granulosus	NAD dependent deacetylase sirtuin 6	0.0016	0.0264	0.0426
Schistosoma mansoni	hypothetical protein	0.0047	0.1629	0.3039
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0016	0.0264	0.0426
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0047	0.1629	0.3039
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0378	1
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0033	0.1029	0.0792
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0645	0.25
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0378	0.0644
Mycobacterium ulcerans	NAD-dependent deacetylase	0.005	0.1787	0.796
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.0263	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1629	0.1403
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0378	0.075
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.0263	0.0423
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0047	0.1629	0.3039
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2178	1
Echinococcus granulosus	smad	0.0016	0.0263	0.0423
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0378	0.0644
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0016	0.0264	0.0007
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0378	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.5267	1
Brugia malayi	MH2 domain containing protein	0.0016	0.0263	0.0006
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0148	0.612	0.6018
Echinococcus granulosus	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0263	0.0423
Brugia malayi	MH1 domain containing protein	0.0016	0.0263	0.0006
Trichomonas vaginalis	rotamase, putative	0.0033	0.1029	0.5021
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.005	0.1787	1
Loa Loa (eye worm)	transcriptional regulator	0.0016	0.0264	0.0001
Brugia malayi	MH1 domain containing protein	0.0016	0.0263	0.0006
Mycobacterium leprae	Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog)	0.0034	0.1074	0.5
Echinococcus granulosus	expressed protein	0.0033	0.1029	0.1889
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0378	0.075
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.005	0.1787	1
Echinococcus granulosus	GPCR family 2	0.0047	0.1629	0.3039
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.5267	1
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.5267	0.5142
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0378	0.075
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0047	0.1629	0.1403
Schistosoma mansoni	ap endonuclease	0.0019	0.0378	0.0644
Brugia malayi	hypothetical protein	0.0025	0.0645	0.0398
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 6	0.0016	0.0264	0.0426
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.2178	0.4088
Loa Loa (eye worm)	sirtuin 4	0.0016	0.0264	0.0001
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0994	0.5561
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2178	0.4088
Schistosoma mansoni	chromatin regulatory protein sir2	0.005	0.1787	0.3341
Loa Loa (eye worm)	hypothetical protein	0.018	0.7539	0.7473
Echinococcus granulosus	tar DNA binding protein	0.0129	0.5267	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.005	0.1787	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0378	0.2115
Schistosoma mansoni	hypothetical protein	0.0047	0.1629	0.3039
Toxoplasma gondii	histone deacetylase SIR2-like	0.0016	0.0264	0.1211
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0645	0.3607
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 7	0.0016	0.0264	0.0426
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.005	0.1787	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0016	0.0264	0.1476
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2178	1
Brugia malayi	N-terminal motif family protein	0.018	0.7539	0.7474
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0047	0.1629	0.3039
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0047	0.1629	0.3039
Brugia malayi	Smad1	0.0016	0.0263	0.0006
Brugia malayi	Latrophilin receptor protein 2	0.0047	0.1629	0.1408
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0378	0.1736
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.2178	1
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0016	0.0264	0.1476
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.5267	1
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0016	0.0264	0.0007
Schistosoma mansoni	hypothetical protein	0.0047	0.1629	0.3039
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0016	0.0264	0.0007
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0033	0.1029	0.0787
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0645	0.25
Echinococcus multilocularis	GPCR, family 2	0.0047	0.1629	0.3039
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0148	0.612	0.6018
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0378	0.2115
Schistosoma mansoni	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Schistosoma mansoni	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Loa Loa (eye worm)	MH2 domain-containing protein	0.0236	1	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0016	0.0264	0.0426
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.5267	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0264	0.0001
Plasmodium vivax	NAD-dependent deacetylase, putative	0.005	0.1787	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.0994	0.5561
Loa Loa (eye worm)	transcriptional regulator	0.0016	0.0264	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0148	0.612	0.6015
Trichomonas vaginalis	rotamase, putative	0.0033	0.0994	0.4792
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0016	0.0264	0.0007
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.5267	0.5139
Schistosoma mansoni	smad	0.0016	0.0263	0.0423
Brugia malayi	RNA binding protein	0.0129	0.5267	0.5142
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0645	0.3607
Brugia malayi	latrophilin 2 splice variant baaae	0.0101	0.4041	0.3884
Echinococcus granulosus	Smad4	0.0016	0.0263	0.0423
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0378	0.075
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0645	0.3607
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0033	0.0994	0.4792
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0378	0.075
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.005	0.1787	1
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.005	0.1787	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0378	0.075
Giardia lamblia	Transcriptional regulator, Sir2 family	0.005	0.1787	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.5267	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Brugia malayi	MH2 domain containing protein	0.0016	0.0263	0.0006
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0378	0.0119
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.5267	1
Brugia malayi	TAR-binding protein	0.0129	0.5267	0.5142
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0016	0.0264	0.0426
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.018	0.7539	0.5
Schistosoma mansoni	hypothetical protein	0.0101	0.4041	0.7655
Loa Loa (eye worm)	hypothetical protein	0.0101	0.4041	0.3881
Schistosoma mansoni	Smad4	0.0016	0.0263	0.0423
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.005	0.1787	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.0263	0.0423
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0047	0.1629	0.1408

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.003 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Staphylococcus aureus UC 76	ChEMBL.	8385225
MIC (functional)	= 0.006 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Enterococcus faecalis MGH-2	ChEMBL.	8385225
MIC (functional)	= 0.006 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Streptococcus pneumoniae SV-1	ChEMBL.	8385225
MIC (functional)	= 0.006 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Streptococcus pyogenes C 203	ChEMBL.	8385225
MIC (functional)	= 0.013 ug ml-1	Minimum inhibitory concentration against Escherichia coli	ChEMBL.	10737746
MIC (functional)	= 0.013 ug ml-1	Minimum inhibitory concentration in vitro against Enterobacter cloacae MA 2646	ChEMBL.	8385225
MIC (functional)	= 0.013 ug ml-1	Antibacterial activity in vitro against Escherichia coli Vogel	ChEMBL.	8385225
MIC (functional)	= 0.013 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Klebsiella pneumoniae MGH2	ChEMBL.	8385225
MIC (functional)	= 0.013 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Staphylococcus aureus H 228	ChEMBL.	8385225
MIC (functional)	= 0.013 ug ml-1	Minimum inhibitory concentration against Escherichia coli	ChEMBL.	10737746
MIC (functional)	= 0.013 ug ml-1	Antibacterial activity in vitro against Escherichia coli Vogel	ChEMBL.	8385225
MIC (functional)	= 0.025 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Providencia rettgeri M1771	ChEMBL.	8385225
MIC (functional)	= 0.4 ug ml-1	Minimum inhibitory concentration was evaluated in vitro against Pseudomonas aeruginosa UI-18	ChEMBL.	8385225
PD50 (functional)	= 0.1 mg kg-1	Antibacterial activity measured as mouse protection against S. pyogenes C 203 after subcutaneous administration	ChEMBL.	8385225
PD50 (functional)	= 0.3 mg kg-1	Antibacterial activity against Escherichia coli Vogel after subcutaneous administration in mouse	ChEMBL.	8385225
PD50 (functional)	= 0.3 mg kg-1	Antibacterial activity against Escherichia coli Vogel after subcutaneous administration in mouse	ChEMBL.	8385225
PD50 (functional)	= 0.4 mg kg-1	Compounds were evaluated in vivo for antibacterial activity for mouse protection against S. pyogenes C 203 after oral administration	ChEMBL.	8385225
PD50 (functional)	= 2 mg kg-1	Antibacterial activity against Escherichia coli Vogel after oral administration in mouse	ChEMBL.	8385225
PD50 (functional)	= 2 mg kg-1	Antibacterial activity against Escherichia coli Vogel after oral administration in mouse	ChEMBL.	8385225

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: CHEMBL14949
PubChem: 15285831

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 14975