Detailed information for compound 1080279

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.421 | Formula: C25H18N2O4
  • H donors: 2 H acceptors: 5 LogP: 3.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(ccc2)C(=O)c1ccccc1
  • InChi: 1S/C25H18N2O4/c1-15(28)26-18-12-10-16(11-13-18)22-14-21(25(30)31)19-8-5-9-20(23(19)27-22)24(29)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)(H,30,31)
  • InChiKey: PTVJXASLRCAIHH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Ovis aries Cytochrome c oxidase subunit 1 Starlite/ChEMBL References
Ovis aries Cytochrome c oxidase subunit 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva cytochrome c oxidase subunit II precursor, putative Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium yoelii cytochrome c oxidase subunit I-related Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum ko:K02261 cytochrome c oxidase subunit II, putative Get druggable targets OG5_129173 All targets in OG5_129173
Mycobacterium leprae PROBABLE CYTOCHROME C OXIDASE POLYPEPTIDE I CTAD (CYTOCHROME AA3 SUBUNIT 1) Get druggable targets OG5_128358 All targets in OG5_128358
Plasmodium falciparum cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Onchocerca volvulus Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum ko:K02256 cytochrome c oxidase subunit I, putative Get druggable targets OG5_128358 All targets in OG5_128358
Mycobacterium tuberculosis Probable cytochrome C oxidase polypeptide I CtaD (cytochrome AA3 subunit 1) Get druggable targets OG5_128358 All targets in OG5_128358
Plasmodium knowlesi cytochrome c oxidase subunit I Get druggable targets OG5_128358 All targets in OG5_128358
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma mansoni cytochrome oxidase subunit Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma mansoni cytochrome oxidase subunit Get druggable targets OG5_128358 All targets in OG5_128358
Plasmodium yoelii cytochrome c oxidase subunit 1 Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR001505,Copper center Cu(A);IPR002429,Cytochrome c oxidase, subunit II;IPR008972,Cupredoxin,domain-containing Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma mansoni cytochrome oxidase subunit Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Plasmodium berghei cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Candida albicans cytochrome oxidase subunit 2 Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Echinococcus granulosus cytochrome c oxidase subunit II Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Mycobacterium tuberculosis Probable transmembrane cytochrome C oxidase (subunit II) CtaC Get druggable targets OG5_129173 All targets in OG5_129173
Neospora caninum Cytochrome c oxidase subunit 1 (EC 1.9.3.1), related Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium vivax cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Onchocerca volvulus Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Echinococcus granulosus cytochrome c oxidase subunit 1 Get druggable targets OG5_128358 All targets in OG5_128358
Babesia bovis cytochrome c oxidase subunit I Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Mycobacterium leprae PROBABLE TRANSMEMBRANE CYTOCHROME C OXIDASE (SUBUNIT II) CTAC Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD Get druggable targets OG5_128358 All targets in OG5_128358
Theileria parva cytochrome oxidase subunit I Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma mansoni cytochrome oxidase subunit Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum ko:K02261 cytochrome c oxidase subunit II, putative Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium yoelii cytochrome c oxidase subunit II Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium falciparum cytochrome c oxidase subunit 1 Get druggable targets OG5_128358 All targets in OG5_128358
Neospora caninum Cytochrome c oxidase subunit 2, related Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum ko:K02261 cytochrome c oxidase subunit II, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Toxoplasma gondii cytochrome C oxidase subunit IIb, putative Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium vivax cytochrome c oxidase subunit I Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Babesia bovis cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma mansoni cytochrome-c oxidase Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium knowlesi cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog Get druggable targets OG5_129173 All targets in OG5_129173
Onchocerca volvulus Cytochrome c oxidase subunit 1 homolog Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum ko:K02275 cytochrome c oxidase subunit II, putative Get druggable targets OG5_129173 All targets in OG5_129173
Wolbachia endosymbiont of Brugia malayi cytochrome c oxidase, subunit 2 Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR001505,Copper center Cu(A);IPR002429,Cytochrome c oxidase, subunit II;IPR008972,Cupredoxin,domain-containing Get druggable targets OG5_129173 All targets in OG5_129173
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum ko:K02275 cytochrome c oxidase subunit II, putative Get druggable targets OG5_129173 All targets in OG5_129173
Plasmodium berghei cytochrome c oxidase subunit I Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Mycobacterium ulcerans transmembrane cytochrome C oxidase (subunit II) CtaC Get druggable targets OG5_129173 All targets in OG5_129173
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I,domain-containing Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Probable cytochrome c oxidase subunit 2, putative Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum IPR001505,Copper center Cu(A);IPR002429,Cytochrome c oxidase, subunit II;IPR008972,Cupredoxin,domain-containing Get druggable targets OG5_129173 All targets in OG5_129173
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Schistosoma japonicum Cytochrome c oxidase subunit 1, putative Get druggable targets OG5_128358 All targets in OG5_128358
Wolbachia endosymbiont of Brugia malayi cytochrome c oxidase, subunit 1 Get druggable targets OG5_128358 All targets in OG5_128358
Loa Loa (eye worm) cytochrome oxidase subunit 2 Get druggable targets OG5_129173 All targets in OG5_129173
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus NADH-ubiquinone oxidoreductase chain 3 Cytochrome c oxidase subunit 2   227 aa 207 aa 40.6 %
Loa Loa (eye worm) cytochrome c oxidase subunit II Cytochrome c oxidase subunit 2   227 aa 207 aa 37.2 %
Loa Loa (eye worm) cytochrome c oxidase subunit I Cytochrome c oxidase subunit 1   514 aa 503 aa 48.9 %
Dictyostelium discoideum cytochrome oxidase subunit 1 and subunit 2 Cytochrome c oxidase subunit 2   227 aa 237 aa 43.9 %
Onchocerca volvulus NADH-ubiquinone oxidoreductase chain 6 Cytochrome c oxidase subunit 1   514 aa 505 aa 49.1 %
Brugia malayi cytochrome c oxidase subunit II Cytochrome c oxidase subunit 2   227 aa 207 aa 40.1 %
Brugia malayi cytochrome c oxidase subunit I Cytochrome c oxidase subunit 1   514 aa 501 aa 49.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0094 0.1521 1
Schistosoma mansoni cytochrome oxidase subunit 0.0094 0.1521 0.5906
Onchocerca volvulus 0.0054 0.0729 0.3771
Loa Loa (eye worm) hypothetical protein 0.0038 0.0408 0.0839
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0706 0.145
Brugia malayi cytochrome c oxidase subunit II 0.0022 0.008 0.0165
Mycobacterium tuberculosis Probable cytochrome C oxidase polypeptide I CtaD (cytochrome AA3 subunit 1) 0.0094 0.1521 1
Loa Loa (eye worm) hypothetical protein 0.003 0.025 0.0513
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.021 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0408 0.0839
Plasmodium vivax cytochrome c oxidase subunit 2, putative 0.0054 0.0729 0.2684
Echinococcus granulosus lamin 0.003 0.025 0.025
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.076 0.1562
Wolbachia endosymbiont of Brugia malayi cytochrome c oxidase, subunit 2 0.018 0.3223 1
Loa Loa (eye worm) cytochrome oxidase subunit 2 0.0033 0.0297 0.061
Schistosoma mansoni cytochrome oxidase subunit 0.0094 0.1521 0.5906
Schistosoma mansoni cytochrome-c oxidase 0.0054 0.0729 0.2831
Schistosoma mansoni cytochrome oxidase subunit 0.0094 0.1521 0.5906
Schistosoma mansoni hypothetical protein 0.0038 0.0408 0.1586
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD 0.0094 0.1521 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0125 0.2143 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.021 0.5
Brugia malayi follicle stimulating hormone receptor 0.0263 0.4868 1
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.025 0.0513
Echinococcus granulosus intermediate filament protein 0.003 0.025 0.025
Schistosoma mansoni cytochrome c oxidase subunit II 0.0147 0.2575 1
Echinococcus multilocularis neuropeptide s receptor 0.0521 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0706 0.0706
Echinococcus multilocularis neuropeptide receptor A26 0.0521 1 1
Plasmodium falciparum cytochrome c oxidase subunit 2, putative 0.0054 0.0729 0.3958
Loa Loa (eye worm) hypothetical protein 0.0056 0.076 0.1562
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog 0.0054 0.0729 0.3771
Loa Loa (eye worm) hypothetical protein 0.0028 0.021 0.0432
Schistosoma mansoni lamin 0.003 0.025 0.097
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0706 0.145
Schistosoma mansoni lamin 0.003 0.025 0.097
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0263 0.4868 1
Brugia malayi cytochrome c oxidase subunit I 0.0039 0.0415 0.0853
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0706 0.0706
Brugia malayi intermediate filament protein 0.003 0.025 0.0513
Brugia malayi hypothetical protein 0.0018 0.0011 0.0023
Loa Loa (eye worm) cytochrome c oxidase subunit II 0.0022 0.008 0.0165
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0706 0.0706
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog 0.0054 0.0729 0.3771
Loa Loa (eye worm) intermediate filament protein 0.003 0.025 0.0513
Toxoplasma gondii cytochrome C oxidase subunit IIb, putative 0.0054 0.0729 1
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD 0.0094 0.1521 1
Mycobacterium leprae PROBABLE CYTOCHROME C OXIDASE POLYPEPTIDE I CTAD (CYTOCHROME AA3 SUBUNIT 1) 0.0094 0.1521 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.076 0.1562
Leishmania major hypothetical protein, conserved 0.0028 0.021 0.5
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog 0.0054 0.0729 0.3771
Echinococcus multilocularis musashi 0.003 0.025 0.025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0706 0.0706
Echinococcus multilocularis lamin dm0 0.003 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.003 0.0239 0.049
Schistosoma mansoni intermediate filament proteins 0.003 0.025 0.097
Onchocerca volvulus Cytochrome c oxidase subunit 1 homolog 0.0094 0.1521 1
Echinococcus granulosus cytochrome c oxidase subunit II 0.018 0.3223 0.3223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0706 0.2742
Onchocerca volvulus Cytochrome c oxidase subunit 2 homolog 0.0054 0.0729 0.3771
Schistosoma mansoni cytochrome oxidase subunit 0.0094 0.1521 0.5906
Plasmodium falciparum cytochrome c oxidase subunit 1 0.0094 0.1521 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0706 0.2742
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.021 0.5
Echinococcus granulosus lamin dm0 0.003 0.025 0.025
Echinococcus granulosus neuropeptide receptor A26 0.0521 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0706 0.2742
Echinococcus multilocularis lamin 0.003 0.025 0.025
Loa Loa (eye worm) cytochrome c oxidase subunit I 0.0039 0.0415 0.0853
Echinococcus granulosus cytochrome c oxidase subunit 1 0.0094 0.1521 0.1521
Brugia malayi hypothetical protein 0.0028 0.021 0.0432
Plasmodium vivax cytochrome c oxidase subunit I 0.0094 0.1521 0.6781
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.076 0.1562
Schistosoma mansoni cytochrome c oxidase subunit I 0.0039 0.0415 0.1614
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.025 0.0513

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.08 uM Inhibition of sheep COX2 ChEMBL. 20650641
IC50 (binding) = 9.2 uM Inhibition of sheep COX1 ChEMBL. 20650641

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

Bibliographic References

No literature references available for this target.

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