Detailed information for compound 608726

Basic information

Technical information
  • TDR Targets ID: 608726
  • Name: ethyl 7-(3,4-dimethoxyphenyl)-4-(2-methoxyphe nyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-qui noline-3-carboxylate
  • MW: 477.549 | Formula: C28H31NO6
  • H donors: 1 H acceptors: 2 LogP: 4.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1OC)C(=O)CC(C2)c1ccc(c(c1)OC)OC
  • InChi: 1S/C28H31NO6/c1-6-35-28(31)25-16(2)29-20-13-18(17-11-12-23(33-4)24(15-17)34-5)14-21(30)27(20)26(25)19-9-7-8-10-22(19)32-3/h7-12,15,18,26,29H,6,13-14H2,1-5H3
  • InChiKey: IWYAMGDQQATQPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid ethyl ester
  • 7-(3,4-dimethoxyphenyl)-5-keto-4-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid ethyl ester
  • AG-690/40749261
  • Oprea1_662993
  • ST5253948
  • BAS 01547409
  • Oprea1_276539

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0473 1
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.0473 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0122 0.0318
Echinococcus multilocularis lamin dm0 0.0086 0.0961 0.0946
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.1152 0.3005
Loa Loa (eye worm) hypothetical protein 0.0042 0.028 0.0731
Echinococcus multilocularis musashi 0.0086 0.0961 0.0946
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0546
Brugia malayi TAR-binding protein 0.0274 0.3835 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.021 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.021 0.0645
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0122 0.0106
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.1152 0.3005
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.021 0.5
Loa Loa (eye worm) TAR-binding protein 0.0274 0.3835 1
Echinococcus granulosus tar DNA binding protein 0.0274 0.3835 0.3825
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0042 0.028 0.0264
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.021 0.0546
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0473 1
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.0473 1
Brugia malayi RNA recognition motif domain containing protein 0.0274 0.3835 1
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.1161 0.2997
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 0.333 0.8684
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.021 0.0645
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0209 0.0193
Onchocerca volvulus 0.0037 0.021 0.1805
Leishmania major hypothetical protein, conserved 0.0054 0.0473 1
Brugia malayi MH2 domain containing protein 0.0241 0.333 0.8684
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.021 0.0645
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0546
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0546
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.021 0.0506
Echinococcus granulosus GPCR family 2 0.0031 0.0122 0.0106
Entamoeba histolytica hypothetical protein 0.0037 0.0209 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.021 0.0193
Mycobacterium tuberculosis Conserved protein 0.0037 0.021 0.0645
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.021 0.0506
Entamoeba histolytica hypothetical protein 0.0037 0.0209 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0473 0.1234
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0046 0.035 0.0913
Schistosoma mansoni hypothetical protein 0.0031 0.0122 0.0276
Onchocerca volvulus 0.0086 0.0961 0.8282
Onchocerca volvulus 0.0037 0.021 0.1805
Leishmania major hypothetical protein, conserved 0.0037 0.021 0.4428
Schistosoma mansoni intermediate filament proteins 0.0086 0.0961 0.2474
Loa Loa (eye worm) hypothetical protein 0.0067 0.0675 0.1761
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3835 1
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3835 1
Brugia malayi beta-lactamase family protein 0.0037 0.021 0.0546
Schistosoma mansoni hypothetical protein 0.0037 0.0209 0.0504
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.021 0.0645
Mycobacterium tuberculosis Conserved protein 0.0037 0.021 0.0645
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.021 0.0546
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0675 0.1761
Mycobacterium tuberculosis Conserved protein 0.0037 0.021 0.0645
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.021 0.0645
Schistosoma mansoni hypothetical protein 0.0067 0.0675 0.1726
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3835 1
Brugia malayi beta-lactamase 0.0037 0.021 0.0546
Loa Loa (eye worm) hypothetical protein 0.0086 0.0961 0.2507
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0122 0.0106
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0473 0.5
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0042 0.028 0.0264
Echinococcus multilocularis GPCR, family 2 0.0031 0.0122 0.0106
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0546
Loa Loa (eye worm) hypothetical protein 0.004 0.0256 0.0668
Onchocerca volvulus 0.0037 0.021 0.1805
Echinococcus granulosus intermediate filament protein 0.0086 0.0961 0.0946
Schistosoma mansoni hypothetical protein 0.0031 0.0122 0.0276
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0122 0.0106
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0122 0.0318
Echinococcus granulosus lamin dm0 0.0086 0.0961 0.0946
Loa Loa (eye worm) hypothetical protein 0.0085 0.0937 0.2444
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0274 0.3835 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0122 0.0106
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3835 1
Brugia malayi intermediate filament protein 0.0086 0.0961 0.2507
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.3251 1
Entamoeba histolytica hypothetical protein 0.0037 0.0209 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.021 1
Brugia malayi cytoplasmic intermediate filament protein 0.0046 0.035 0.0913
Brugia malayi hypothetical protein 0.0037 0.0209 0.0545
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.021 0.5
Mycobacterium leprae Probable lipase LipE 0.0037 0.021 1
Echinococcus multilocularis tar DNA binding protein 0.0274 0.3835 0.3825
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0546
Onchocerca volvulus 0.0086 0.0961 0.8282
Loa Loa (eye worm) transcription factor SMAD2 0.0241 0.333 0.8684
Schistosoma mansoni tar DNA-binding protein 0.0274 0.3835 1
Brugia malayi RNA binding protein 0.0274 0.3835 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0209 0.0504
Mycobacterium ulcerans lipase LipD 0.0037 0.021 1
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.0473 1
Brugia malayi hypothetical protein 0.0054 0.0473 0.1234
Loa Loa (eye worm) hypothetical protein 0.0099 0.1152 0.3005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.1152 0.3005
Mycobacterium ulcerans beta-lactamase 0.0037 0.021 1
Entamoeba histolytica hypothetical protein 0.0037 0.0209 1
Loa Loa (eye worm) RNA binding protein 0.0274 0.3835 1
Schistosoma mansoni lamin 0.0086 0.0961 0.2474
Echinococcus granulosus lamin 0.0086 0.0961 0.0946
Brugia malayi beta-lactamase family protein 0.0037 0.021 0.0546
Trichomonas vaginalis esterase, putative 0.0037 0.021 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.021 0.0645
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.021 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0122 0.0276
Brugia malayi Intermediate filament tail domain containing protein 0.0086 0.0961 0.2507
Loa Loa (eye worm) intermediate filament protein 0.0086 0.0961 0.2507
Loa Loa (eye worm) hypothetical protein 0.0099 0.1161 0.3027
Schistosoma mansoni hypothetical protein 0.0031 0.0122 0.0276
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0122 0.0318
Echinococcus multilocularis tumor protein p63 0.0678 1 1
Onchocerca volvulus 0.0099 0.1161 1
Echinococcus multilocularis lamin 0.0086 0.0961 0.0946
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.021 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0473 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0122 0.0318
Loa Loa (eye worm) beta-lactamase 0.0037 0.021 0.0546
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0546
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0086 0.0961 0.2507
Mycobacterium leprae conserved hypothetical protein 0.0037 0.021 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.021 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0209 0.0193
Schistosoma mansoni lamin 0.0086 0.0961 0.2474
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.021 0.0193
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.021 0.0645
Loa Loa (eye worm) hypothetical protein 0.004 0.0256 0.0668
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.021 0.5
Brugia malayi hypothetical protein 0.0035 0.018 0.0469

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) = 0.0492 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0492 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.0741 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0741 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.02326 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

Bibliographic References

No literature references available for this target.

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