TDR Targets

Basic information

Technical information

TDR Targets ID: 276332
Name: 6-fluoro-1-methyl-4-oxo-7-(4-pyridin-2-ylpipe razin-1-yl)-8-(trifluoromethyl)quinoline-3-ca rboxylic acid
MW: 450.386 | Formula: C21H18F4N4O3
H donors: 1 H acceptors: 4 LogP: 3.95 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc2c(c(c1N1CCN(CC1)c1ccccn1)C(F)(F)F)n(C)cc(c2=O)C(=O)O
InChi: 1S/C21H18F4N4O3/c1-27-11-13(20(31)32)19(30)12-10-14(22)18(16(17(12)27)21(23,24)25)29-8-6-28(7-9-29)15-4-2-3-5-26-15/h2-5,10-11H,6-9H2,1H3,(H,31,32)
InChiKey: PCYAAWUZIWAIAL-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

6-fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
6-fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)-1-piperazinyl]-8-(trifluoromethyl)-3-quinolinecarboxylic acid
6-fluoro-4-keto-1-methyl-7-[4-(2-pyridyl)piperazino]-8-(trifluoromethyl)quinoline-3-carboxylic acid
6-fluoro-4-keto-1-methyl-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
AIDS035176
3-Quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-1-methyl-4-oxo-7-[4-(2-pyridinyl)-1-piperazinyl]-8-(trifluoromethyl)-
AIDS-035176

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
Brugia malayi	Variant SH3 domain containing protein	0.0369	0.3829	0.3792
Onchocerca volvulus		0.0187	0.0074	0.0638
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0369	0.3829	0.3792
Onchocerca volvulus		0.0187	0.0074	0.0638
Echinococcus granulosus	growth factor receptor bound protein 2	0.0369	0.3829	0.3783
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Onchocerca volvulus		0.0187	0.0074	0.0638
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0239	0.1155	0.1089
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0667	0.9978	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0667	0.9978	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0667	0.9978	0.9978
Brugia malayi	SRC-1	0.0667	0.9978	1
Schistosoma mansoni	nck2/grb4	0.0369	0.3829	0.3792
Echinococcus granulosus	c src tyrosine kinase	0.0421	0.491	0.4872
Echinococcus granulosus	tyrosine kinase	0.0485	0.6223	0.6195
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0667	0.9978	1
Brugia malayi	Protein kinase domain containing protein	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine protein kinase shark	0.0239	0.1155	0.1092
Loa Loa (eye worm)	TK/ABL protein kinase	0.0239	0.1155	0.1092
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0239	0.1155	0.1089
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0667	0.9978	0.9978
Loa Loa (eye worm)	TK protein kinase	0.0485	0.6223	0.6208
Onchocerca volvulus		0.0239	0.1155	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0667	0.9978	1
Entamoeba histolytica	protein kinase, putative	0.0188	0.0096	0.0096
Onchocerca volvulus		0.0187	0.0074	0.0638
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0421	0.491	0.4883
Schistosoma mansoni	tyrosine kinase	0.0421	0.491	0.4883
Onchocerca volvulus		0.0239	0.1155	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0667	0.9978	0.9978
Brugia malayi	protein-tyrosine kinase	0.0485	0.6223	0.6208
Brugia malayi	Protein kinase domain containing protein	0.0239	0.1155	0.1092
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0667	0.9978	0.9978
Brugia malayi	Protein kinase domain containing protein	0.0239	0.1155	0.1092
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0421	0.491	0.4872
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0485	0.6223	0.6208
Echinococcus multilocularis	NCK adaptor protein	0.0369	0.3829	0.3792
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0667	0.9978	1
Schistosoma mansoni	tyrosine kinase	0.0421	0.491	0.4883
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0298	0.2372	0.232
Onchocerca volvulus		0.0239	0.1155	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0485	0.6223	0.6195
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0485	0.6223	0.6208
Loa Loa (eye worm)	hypothetical protein	0.0369	0.3829	0.3792
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Onchocerca volvulus	Suppressor of cytokine signaling at 36E homolog	0.0187	0.0074	0.0638
Brugia malayi	Variant SH3 domain containing protein	0.0369	0.3829	0.3792
Brugia malayi	SH2 domain containing protein	0.0239	0.1155	0.1092
Schistosoma mansoni	tyrosine kinase	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine kinase	0.0239	0.1155	0.1092
Schistosoma mansoni	tyrosine kinase	0.0667	0.9978	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0667	0.9978	0.9978
Brugia malayi	hypothetical protein	0.0239	0.1155	0.1092
Loa Loa (eye worm)	SRC-1	0.0667	0.9978	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0485	0.6223	0.6195
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0421	0.491	0.4883
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Brugia malayi	Sex muscle abnormal protein 5	0.0369	0.3829	0.3792
Entamoeba histolytica	protein kinase, putative	0.0298	0.2372	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0421	0.491	0.4883
Brugia malayi	Tyrosine-protein kinase abl-1	0.0421	0.491	0.4883
Brugia malayi	SH2 domain containing protein	0.0239	0.1155	0.1092
Onchocerca volvulus	Suppressor of cytokine signaling 7 homolog	0.0187	0.0074	0.0638
Schistosoma mansoni	growth factor receptor-bound protein	0.0369	0.3829	0.3792
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0432	0.5142	0.5117
Brugia malayi	Protein kinase domain containing protein	0.0239	0.1155	0.1092
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Echinococcus granulosus	tyrosine protein kinase shark	0.0239	0.1155	0.1089
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0188	0.0096	0.0096
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0667	0.9978	1
Loa Loa (eye worm)	TK protein kinase	0.0298	0.2372	0.232
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0239	0.1155	0.1092
Schistosoma mansoni	growth factor receptor-bound protein	0.0369	0.3829	0.3792
Onchocerca volvulus		0.0239	0.1155	1
Schistosoma mansoni	tyrosine kinase	0.0239	0.1155	0.1092
Onchocerca volvulus		0.0239	0.1155	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0369	0.3829	0.3792
Schistosoma mansoni	adapter molecule crk	0.0369	0.3829	0.3792
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0667	0.9978	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0239	0.1155	0.1092
Onchocerca volvulus		0.0239	0.1155	1
Brugia malayi	Protein kinase domain containing protein	0.0239	0.1155	0.1092
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0239	0.1155	0.4704
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0667	0.9978	1
Onchocerca volvulus		0.0187	0.0074	0.0638
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0432	0.5142	0.5106
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0369	0.3829	0.3792
Echinococcus granulosus	tyrosine kinase	0.0239	0.1155	0.1089
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0667	0.9978	1
Onchocerca volvulus		0.0187	0.0074	0.0638
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0369	0.3829	0.3792
Schistosoma mansoni	serine/threonine protein kinase	0.0235	0.1059	0.0995
Schistosoma mansoni	tyrosine kinase	0.0667	0.9978	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0239	0.1155	0.1089
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0667	0.9978	0.9978
Echinococcus granulosus	tyrosine protein kinase HCK	0.0298	0.2372	0.2315
Echinococcus multilocularis	c src tyrosine kinase	0.0421	0.491	0.4883
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0667	0.9978	0.9978
Echinococcus granulosus	NCK adaptor protein	0.0369	0.3829	0.3783
Loa Loa (eye worm)	TK/FER protein kinase	0.0239	0.1155	0.1092
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0485	0.6223	0.6208

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 17.2 ug hr ml-1	Area under curve was determined using trapezoidal rule after oral administration in cynomolgus monkeys	ChEMBL.	11858992
AUC (ADMET)	= 18.4 ug hr ml-1	Area under curve was determined using trapezoidal rule after intravenous administration in cynomolgus monkeys	ChEMBL.	11858992
AUC (ADMET)	= 134.03 ug hr ml-1	Area under curve (AUC) was calculated using trapezoidal rule at a dose of 20 mg/kg in rats	ChEMBL.	11858992
BA (ADMET)	= 93.5000000000002 %	Bioavailability of the compound was reported in cynomolgus monkeys (ratio of AUC in oral administration to that of intravenous administration)	ChEMBL.	11858992
CC50 (functional)	= 0.22 uM	The compound was tested for cytotoxicity against mock-infected MT-4 cells.	ChEMBL.	11858992
CC50 (functional)	= 0.22 uM	The compound was tested for cytotoxicity against mock-infected MT-4 cells.	ChEMBL.	11858992
CLtotal (ADMET)	NA 0 ml hr-1 kg-1	The total clearance was determined after oral administration in cynomolgus monkeys; NA means not applicable	ChEMBL.	11858992
CLtotal (ADMET)	= 55.7 ml hr-1 kg-1	The total clearance was determined after intravenous administration in cynomolgus monkeys	ChEMBL.	11858992
Cmax (ADMET)	NA 0 ug ml-1	The peak concentration (Cmax) value of the compound was determined after intravenous administration in cynomolgus monkeys; NA means not applicable	ChEMBL.	11858992
Cmax (ADMET)	= 1.4 ug ml-1	The peak concentration (Cmax) value of the compound was determined after oral administration in cynomolgus monkeys	ChEMBL.	11858992
Cmax (ADMET)	= 26.42 ug ml-1	Peak concentration (Cmax) of the compound was determined at a dose of 20 mg/kg in rats	ChEMBL.	11858992
IC50 (functional)	= 0.014 uM	The compound was tested against HIV-1(IIIB) replication on the inhibition of virus -induced cytopathogenicity in MT-4 cells.	ChEMBL.	11858992
IC50 (functional)	= 0.014 uM	The compound was tested against HIV-1(IIIB) replication on the inhibition of virus -induced cytopathogenicity in MT-4 cells.	ChEMBL.	11858992
MRT (ADMET)	NA 0 hr	Mean residence time was determined after oral administration in cynomolgus monkeys; NA means not applicable	ChEMBL.	11858992
MRT (ADMET)	= 9.3 hr	Mean residence time was determined after intravenous administration in cynomolgus monkeys	ChEMBL.	11858992
T max (ADMET)	NA 0 hr	The time for peak concentration value of the compound was determined after intravenous administration in cynomolgus monkeys; NA means not applicable	ChEMBL.	11858992
T max (ADMET)	= 1 hr	Time for peak concentration (tmax) of the compound was determined at a dose of 20 mg/kg in rats	ChEMBL.	11858992
T max (ADMET)	= 2 hr	The time for peak concentration value of the compound was determined after oral administration in cynomolgus monkeys	ChEMBL.	11858992
T1/2 (ADMET)	= 7.5 hr	Half-life period of the compound was determined after oral administration in cynomolgus monkeys	ChEMBL.	11858992
T1/2 (ADMET)	= 8.8 hr	Half-life period of the compound was determined after intravenous administration in cynomolgus monkeys	ChEMBL.	11858992
Vdss (ADMET)	NA 0 ml kg-1	The distribution volume of the compound was determined after oral administration in cynomolgus monkeys; NA means not applicable	ChEMBL.	11858992
Vdss (ADMET)	= 509 ml kg-1	The distribution volume of the compound was determined after intravenous administration in cynomolgus monkeys	ChEMBL.	11858992

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11858992

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: CHEMBL161145
PubChem: 463720

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 276332