Detailed information for compound 1291030

Basic information

Technical information
  • TDR Targets ID: 1291030
  • Name: ethyl 7-chloro-6-nitro-1-(4-nitrophenyl)-4-ox oquinoline-3-carboxylate
  • MW: 417.757 | Formula: C18H12ClN3O7
  • H donors: 0 H acceptors: 6 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cn(c2ccc(cc2)[N+](=O)[O-])c2c(c1=O)cc(c(c2)Cl)[N+](=O)[O-]
  • InChi: 1S/C18H12ClN3O7/c1-2-29-18(24)13-9-20(10-3-5-11(6-4-10)21(25)26)15-8-14(19)16(22(27)28)7-12(15)17(13)23/h3-9H,2H2,1H3
  • InChiKey: PUPGYVWPYRZTRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 7-chloro-6-nitro-1-(4-nitrophenyl)-4-oxo-quinoline-3-carboxylate
  • 7-chloro-6-nitro-1-(4-nitrophenyl)-4-oxo-3-quinolinecarboxylic acid ethyl ester
  • 7-chloro-4-keto-6-nitro-1-(4-nitrophenyl)quinoline-3-carboxylic acid ethyl ester
  • ZINC02897789
  • MLS000577434
  • SMR000186063
  • ethyl 7-chloro-6-nitro-1-(4-nitrophenyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylate
  • Oprea1_565022

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0279 0.5
Echinococcus multilocularis hormone sensitive lipase 0.069 0.6975 0.6962
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0088 0.0671 0.0909
Loa Loa (eye worm) hypothetical protein 0.0028 0.004 0.0057
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0279 0.024
Loa Loa (eye worm) hypothetical protein 0.069 0.6975 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.099 0.137
Plasmodium vivax hypothetical protein, conserved 0.0028 0.004 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0088 0.0671 0.6773
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0257 0.2592
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1524 0.149
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.099 1
Schistosoma mansoni hypothetical protein 0.0049 0.026 0.0317
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.069 0.6975 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.004 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0354 0.0508
Schistosoma mansoni hypothetical protein 0.0049 0.026 0.0317
Onchocerca volvulus 0.013 0.1109 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0102 0.0062
Schistosoma mansoni hypothetical protein 0.0033 0.0095 0.0079
Loa Loa (eye worm) hypothetical protein 0.0048 0.0251 0.0359
Brugia malayi Bromodomain containing protein 0.0028 0.004 0.0403
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.0671 0.0909
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0279 0.0345
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0088 0.0671 0.0961
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.0671 0.0909
Plasmodium falciparum phd finger protein, putative 0.0028 0.004 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0102 0.0146
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.004 1
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0155 0.0167
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0257 0.2592
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0257 0.0368
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.004 0.0057
Echinococcus multilocularis g protein coupled receptor 0.013 0.1109 0.1073
Echinococcus granulosus g protein coupled receptor 0.013 0.1109 0.1541
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0102 0.0089
Echinococcus granulosus hormone sensitive lipase 0.069 0.6975 1
Brugia malayi CHE-14 protein 0.0051 0.0279 0.2821
Giardia lamblia PHD finger protein 15 0.0028 0.004 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.0711 0.0674
Echinococcus granulosus expressed conserved protein 0.0112 0.0915 0.1261
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0095 0.0957
Schistosoma mansoni patched 1 0.0051 0.0279 0.0345
Loa Loa (eye worm) hypothetical protein 0.0051 0.0279 0.04
Loa Loa (eye worm) hypothetical protein 0.0049 0.0257 0.0368
Schistosoma mansoni jumonji domain containing protein 0.0073 0.0512 0.0681
Echinococcus granulosus 7tm_1 domain containing protein 0.0133 0.1133 0.1576
Loa Loa (eye worm) hypothetical protein 0.0119 0.099 0.142
Brugia malayi jmjC domain containing protein 0.0092 0.0711 0.7182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0088 0.0671 0.0633
Schistosoma mansoni hypothetical protein 0.0166 0.1484 0.2083
Schistosoma mansoni hypothetical protein 0.0049 0.026 0.0317
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0102 0.0089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0088 0.0671 0.0633
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.069 0.6975 1
Echinococcus multilocularis protein patched 0.0051 0.0279 0.024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0088 0.0671 0.0909
Loa Loa (eye worm) hypothetical protein 0.0062 0.04 0.0573
Echinococcus multilocularis geminin 0.0166 0.1484 0.145
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.099 0.0954
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1524 0.2141
Brugia malayi jmjC domain containing protein 0.0034 0.0102 0.103
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0088 0.0671 0.0909
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0279 0.04
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.0711 0.0968
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.099 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0155 0.0116
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0102 0.0089
Loa Loa (eye worm) hypothetical protein 0.0033 0.0095 0.0136
Echinococcus multilocularis expressed conserved protein 0.0112 0.0915 0.0878
Loa Loa (eye worm) hypothetical protein 0.013 0.1109 0.159
Echinococcus multilocularis protein dispatched 1 0.0058 0.0355 0.0316
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0279 0.0345
Echinococcus granulosus geminin 0.0166 0.1484 0.2083
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.1009 0.1398
Schistosoma mansoni hypothetical protein 0.0166 0.1484 0.2083
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.069 0.6975 1
Schistosoma mansoni hypothetical protein 0.0049 0.026 0.0317
Brugia malayi PHD-finger family protein 0.0028 0.004 0.0403

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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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