TDR Targets

Basic information

Technical information

TDR Targets ID: 608761
Name: propan-2-yl 7-(4-chlorophenyl)-4-(2-fluorophe nyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-qui noline-3-carboxylate
MW: 453.933 | Formula: C26H25ClFNO3
H donors: 1 H acceptors: 2 LogP: 5.35 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(OC(=O)C1=C(C)NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(cc1)Cl)C
InChi: 1S/C26H25ClFNO3/c1-14(2)32-26(31)23-15(3)29-21-12-17(16-8-10-18(27)11-9-16)13-22(30)25(21)24(23)19-6-4-5-7-20(19)28/h4-11,14,17,24,29H,12-13H2,1-3H3
InChiKey: PUVLFWZMQFVAOW-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

isopropyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid isopropyl ester
7-(4-chlorophenyl)-4-(2-fluorophenyl)-5-keto-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid isopropyl ester
5712-04-9
STK046551
EU-0071515
Oprea1_489503

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
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0057	0.0294	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0476	0.138
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0788	0.2283
Leishmania major	hypothetical protein, conserved	0.0128	0.0963	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0077	0.0476	0.1085
Entamoeba histolytica	hypothetical protein	0.0113	0.0826	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0051	0.0231	0.0668
Brugia malayi	Latrophilin receptor protein 2	0.0051	0.0231	0.0668
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0476	0.138
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0077	0.0476	0.1085
Brugia malayi	beta-lactamase family protein	0.0077	0.0476	0.138
Brugia malayi	Calcitonin receptor-like protein seb-1	0.016	0.1268	0.3675
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0476	0.0762
Mycobacterium ulcerans	lipase LipD	0.0077	0.0476	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0264	0.0766
Echinococcus multilocularis	tumor protein p63	0.1081	1	1
Onchocerca volvulus		0.0112	0.0816	0.6522
Schistosoma mansoni	transcription factor LCR-F1	0.0113	0.0826	0.1849
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.016	0.1268	0.3675
Echinococcus granulosus	lamin dm0	0.0112	0.0816	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0245	0.071
Onchocerca volvulus		0.0077	0.0476	0.3807
Entamoeba histolytica	hypothetical protein	0.0113	0.0826	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0112	0.0816	0.2363
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0476	0.138
Trypanosoma cruzi	PAB1-binding protein , putative	0.0128	0.0963	1
Schistosoma mansoni	hypothetical protein	0.0057	0.0294	0.0198
Brugia malayi	beta-lactamase family protein	0.0077	0.0476	0.138
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0054	0.0264	0.0035
Plasmodium falciparum	ataxin-2 like protein, putative	0.0128	0.0963	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.0476	0.5
Schistosoma mansoni	tar DNA-binding protein	0.039	0.3451	1
Loa Loa (eye worm)	RNA binding protein	0.039	0.3451	1
Echinococcus granulosus	intermediate filament protein	0.0112	0.0816	0.0599
Mycobacterium tuberculosis	Probable lipase LipE	0.0077	0.0476	0.1085
Brugia malayi	hypothetical protein	0.0113	0.0826	0.2394
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0476	0.1085
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0476	0.138
Mycobacterium leprae	Probable lipase LipE	0.0077	0.0476	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0077	0.0476	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0077	0.0476	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0113	0.0826	0.0609
Plasmodium falciparum	ataxin-2 like protein, putative	0.0128	0.0963	0.5
Brugia malayi	hypothetical protein	0.0083	0.0533	0.1546
Brugia malayi	beta-lactamase	0.0077	0.0476	0.138
Trichomonas vaginalis	esterase, putative	0.0077	0.0476	0.5
Loa Loa (eye worm)	hypothetical protein	0.011	0.0796	0.2307
Leishmania major	hypothetical protein, conserved	0.0077	0.0476	0.4943
Schistosoma mansoni	hypothetical protein	0.0109	0.0788	0.1731
Toxoplasma gondii	LsmAD domain-containing protein	0.0128	0.0963	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.0476	0.5
Schistosoma mansoni	tar DNA-binding protein	0.039	0.3451	1
Brugia malayi	cytoplasmic intermediate filament protein	0.006	0.0321	0.093
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0054	0.0264	0.0035
Echinococcus multilocularis	lamin dm0	0.0112	0.0816	0.0599
Mycobacterium leprae	conserved hypothetical protein	0.0077	0.0476	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0109	0.0788	0.2283
Mycobacterium ulcerans	hypothetical protein	0.0077	0.0476	1
Schistosoma mansoni	lamin	0.0112	0.0816	0.1816
Loa Loa (eye worm)	intermediate filament protein	0.0112	0.0816	0.2363
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0231	0.0668
Plasmodium vivax	ataxin-2 like protein, putative	0.0128	0.0963	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0245	0.071
Brugia malayi	intermediate filament protein	0.0112	0.0816	0.2363
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.006	0.0321	0.093
Loa Loa (eye worm)	transcription factor SMAD2	0.0257	0.219	0.6346
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0113	0.0826	0.0609
Loa Loa (eye worm)	TAR-binding protein	0.039	0.3451	1
Brugia malayi	hypothetical protein	0.0128	0.0963	0.2791
Brugia malayi	RNA recognition motif domain containing protein	0.039	0.3451	1
Entamoeba histolytica	hypothetical protein	0.0113	0.0826	1
Onchocerca volvulus		0.0158	0.1251	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0963	0.2791
Mycobacterium tuberculosis	Probable lipase LipD	0.0077	0.0476	0.1085
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0077	0.0476	0.138
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0077	0.0476	0.1085
Loa Loa (eye worm)	beta-lactamase	0.0077	0.0476	0.138
Echinococcus multilocularis	musashi	0.0112	0.0816	0.0599
Schistosoma mansoni	hypothetical protein	0.0113	0.0826	0.1849
Onchocerca volvulus		0.0112	0.0816	0.6522
Onchocerca volvulus		0.0077	0.0476	0.3807
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0077	0.0476	0.138
Brugia malayi	TAR-binding protein	0.039	0.3451	1
Schistosoma mansoni	tar DNA-binding protein	0.039	0.3451	1
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0476	0.1085
Entamoeba histolytica	hypothetical protein	0.0113	0.0826	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0476	0.138
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.016	0.1268	0.3675
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0051	0.0231	0.0668
Mycobacterium ulcerans	beta-lactamase	0.0077	0.0476	1
Brugia malayi	MH2 domain containing protein	0.0257	0.219	0.6346
Echinococcus multilocularis	tar DNA binding protein	0.039	0.3451	0.3296
Schistosoma mansoni	tar DNA-binding protein	0.039	0.3451	1
Echinococcus granulosus	lamin	0.0112	0.0816	0.0599
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0489	0.4387	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0816	0.2363
Schistosoma mansoni	intermediate filament proteins	0.0112	0.0816	0.1816
Echinococcus multilocularis	lamin	0.0112	0.0816	0.0599
Mycobacterium tuberculosis	Probable esterase LipL	0.0077	0.0476	0.1085
Trichomonas vaginalis	penicillin-binding protein, putative	0.0077	0.0476	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0077	0.0476	0.1085
Brugia malayi	RNA binding protein	0.039	0.3451	1
Schistosoma mansoni	lamin	0.0112	0.0816	0.1816
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1251	0.3624
Schistosoma mansoni	cellular tumor antigen P53	0.0158	0.1251	0.3167
Trypanosoma brucei	PAB1-binding protein , putative	0.0128	0.0963	1
Schistosoma mansoni	tar DNA-binding protein	0.039	0.3451	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0476	0.138
Loa Loa (eye worm)	hypothetical protein	0.016	0.1268	0.3675
Echinococcus granulosus	tar DNA binding protein	0.039	0.3451	0.3296
Onchocerca volvulus		0.0077	0.0476	0.3807
Loa Loa (eye worm)	MH2 domain-containing protein	0.0257	0.219	0.6346
Trypanosoma cruzi	PAB1-binding protein , putative	0.0128	0.0963	1
Mycobacterium tuberculosis	Conserved protein	0.0077	0.0476	0.1085
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.0476	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0112	0.0816	0.2363
Echinococcus granulosus	beta LACTamase domain containing family member	0.0077	0.0476	0.0251
Trichomonas vaginalis	D-aminoacylase, putative	0.0077	0.0476	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0077	0.0476	0.0251
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0057	0.0294	0.0065
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.039	0.3451	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0077	0.0476	0.0762

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	> 100 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.0351 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.0351 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.1093 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.1093 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.02222	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL579361
Search by Novartis-GNF Malaria Box

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 608761