Detailed information for compound 1800727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.866 | Formula: C22H21ClN2O5
  • H donors: 1 H acceptors: 3 LogP: 4.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C=C(\c1ccccc1COc1cc(nn1C)c1cc(Cl)ccc1O)/C(=O)OC
  • InChi: 1S/C22H21ClN2O5/c1-25-21(11-19(24-25)17-10-15(23)8-9-20(17)26)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13,26H,12H2,1-3H3/b18-13+
  • InChiKey: ULIZPLMSXLIHIW-QGOAFFKASA-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
Sus scrofa Cytochrome b Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium falciparum cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium vivax cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) Get druggable targets OG5_128504 All targets in OG5_128504
Schistosoma mansoni cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii apocytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Onchocerca volvulus Get druggable targets OG5_128504 All targets in OG5_128504
Schistosoma japonicum ko:K00412 ubiquinol-cytochrome c reductase cytochrome b subunit, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium knowlesi cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Theileria parva cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii apocytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium berghei cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Echinococcus granulosus cytochrome B Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Babesia bovis cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
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
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0013 0.0088 0.0088
Plasmodium falciparum cytochrome b 0.0083 0.0996 1
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.0602 0.0602
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0043 0.0478 0.2599
Loa Loa (eye worm) latrophilin receptor protein 2 0.0014 0.0091 0.0497
Echinococcus granulosus GPCR family 2 0.0014 0.0091 0.0091
Echinococcus granulosus cpg binding protein 0.0057 0.0661 0.0661
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0014 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0011 0.006 0.0327
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0011 0.006 0.006
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0053 0.0602 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0054 0.0621 0.3371
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0013 0.0076 0.0415
Loa Loa (eye worm) cytochrome b 0.005 0.0574 0.3119
Schistosoma mansoni cytochrome b 0.0083 0.0996 0.0996
Schistosoma mansoni hypothetical protein 0.0029 0.0299 0.0299
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0432 0.5
Brugia malayi intermediate filament protein 0.0023 0.0219 0.1187
Loa Loa (eye worm) hypothetical protein 0.0023 0.0213 0.1157
Schistosoma mansoni hypothetical protein 0.0014 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0029 0.0299 0.1626
Brugia malayi F/Y-rich N-terminus family protein 0.0016 0.0129 0.0699
Schistosoma mansoni hypothetical protein 0.0014 0.0091 0.0091
Echinococcus multilocularis dnaJ subfamily B 0.0769 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0053 0.0602 0.0602
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0083 0.0996 0.5
Echinococcus granulosus lamin dm0 0.0023 0.0219 0.0219
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.048 0.048
Echinococcus multilocularis GPCR, family 2 0.0014 0.0091 0.0091
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0432 0.5
Loa Loa (eye worm) acetyltransferase 0.0147 0.1841 1
Brugia malayi latrophilin 2 splice variant baaae 0.0029 0.0299 0.1626
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.1841 0.1841
Onchocerca volvulus 0.0054 0.0621 0.1135
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0219 0.1187
Loa Loa (eye worm) hypothetical protein 0.0011 0.0055 0.0296
Echinococcus granulosus cytochrome B 0.0083 0.0996 0.0996
Toxoplasma gondii aldehyde dehydrogenase 0.0053 0.0602 0.2768
Schistosoma mansoni hypothetical protein 0.0014 0.0091 0.0091
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.1787 0.1787
Loa Loa (eye worm) hypothetical protein 0.0023 0.0219 0.1187
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0115 0.1415 0.1415
Schistosoma mansoni lamin 0.0023 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0011 0.0055 0.0296
Schistosoma mansoni cpg binding protein 0.0054 0.0621 0.0621
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0014 0.0014
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0011 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0014 0.0091 0.0497
Echinococcus multilocularis lamin dm0 0.0023 0.0219 0.0219
Onchocerca volvulus 0.0293 0.3762 1
Plasmodium vivax cytochrome b 0.0083 0.0996 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0053 0.0602 0.0602
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.0293 0.3762 1
Schistosoma mansoni cpg binding protein 0.0057 0.0661 0.0661
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0053 0.0602 0.0602
Toxoplasma gondii histone lysine methyltransferase SET1 0.0106 0.1302 1
Schistosoma mansoni hypothetical protein 0.0014 0.0091 0.0091
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0219 0.1187
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.1841 1
Brugia malayi cytoplasmic intermediate filament protein 0.0013 0.0076 0.0415
Echinococcus granulosus mixed lineage leukemia protein mll 0.0013 0.0088 0.0088
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0014 0.0091 0.0091
Echinococcus multilocularis lamin 0.0023 0.0219 0.0219
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.048 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0014 0.0091 0.0497
Loa Loa (eye worm) hypothetical protein 0.0043 0.0478 0.2599
Schistosoma mansoni cpg binding protein 0.0057 0.0661 0.0661
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0043 0.0478 0.2599
Schistosoma mansoni cytochrome b 0.005 0.0574 0.0574
Brugia malayi Calcitonin receptor-like protein seb-1 0.0043 0.0478 0.2599
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.048 0.1503
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0013 0.0088 0.0088
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0017 0.0131 0.0131
Toxoplasma gondii apocytochrome b, putative 0.0083 0.0996 0.6843
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0014 0.0091 0.0091
Echinococcus multilocularis cpg binding protein 0.0057 0.0661 0.0661
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.0293 0.3762 1
Schistosoma mansoni intermediate filament proteins 0.0023 0.0219 0.0219
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.1841 0.1841
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.0293 0.3762 0.5
Echinococcus multilocularis musashi 0.0023 0.0219 0.0219
Brugia malayi Latrophilin receptor protein 2 0.0014 0.0091 0.0497
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.048 0.1503
Echinococcus granulosus lamin 0.0023 0.0219 0.0219
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.048 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0014 0.0091 0.0091
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0017 0.0131 0.0131
Loa Loa (eye worm) histone methyltransferase 0.0017 0.0131 0.0714
Schistosoma mansoni hypothetical protein 0.0769 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0013 0.0088 0.0088
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0219 0.1187
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0013 0.0088 0.0088
Brugia malayi cytochrome b 0.005 0.0574 0.3119
Toxoplasma gondii cytochrome b 0.0083 0.0996 0.6843
Echinococcus granulosus intermediate filament protein 0.0023 0.0219 0.0219
Brugia malayi CXXC zinc finger family protein 0.0054 0.0621 0.3371
Schistosoma mansoni lamin 0.0023 0.0219 0.0219

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Sus scrofa (pig) heart succinate-ubiquinone reductase using succinate and DCIP as substrate by spectrophotometric analysis by spectrophotometric analysis ChEMBL. 19928849
Inhibition (binding) Inhibition of Sus scrofa (pig) heart succinate-cytochrome c reductase (Electron transport protein complex 2/3) using succinate and cytochrome c as substrate at 1 to 5 nM by spectrophotometric analysis ChEMBL. 19928849
Inhibition (binding) Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using succinate as substrate at 7.5 to 25 nM by spectropfhotometric analysis ChEMBL. 19928849
Ki (binding) = 0.57 nM Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis ChEMBL. 19928849
Ratio Ki (binding) = 5.8 Ratio of pyraclostrobin Ki to compound Ki for Sus scrofa (pig) heart cytochrome bc1 complex ChEMBL. 19928849
Ratio Ki (binding) = 280 Ratio of kresoxim-methyl Ki to compound Ki for Sus scrofa (pig) heart cytochrome bc1 complex ChEMBL. 19928849
Ratio Ki (binding) = 522 Ratio of azoxystobin Ki to compound Ki for Sus scrofa (pig) heart cytochrome bc1 complex ChEMBL. 19928849

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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