Detailed information for compound 1654781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.479 | Formula: C27H19Cl2NO6S2
  • H donors: 2 H acceptors: 5 LogP: 6.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)C[C@H](N1C(=S)S/C(=C\c2ccc(cc2)OCC(=O)c2ccc(cc2Cl)Cl)/C1=O)C(=O)O
  • InChi: 1S/C27H19Cl2NO6S2/c28-17-5-10-20(21(29)13-17)23(32)14-36-19-8-3-16(4-9-19)12-24-25(33)30(27(37)38-24)22(26(34)35)11-15-1-6-18(31)7-2-15/h1-10,12-13,22,31H,11,14H2,(H,34,35)/b24-12-/t22-/m0/s1
  • InChiKey: LGNZFMAMJSEOMG-LRRLVBENSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.024 0.0106
Mycobacterium tuberculosis Probable oxidoreductase 0.0271 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1538 0.1422
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0271 1 1
Leishmania major hypothetical protein, conserved 0.0027 0.0705 0.0279
Schistosoma mansoni monoxygenase 0.0271 1 1
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0271 1 1
Echinococcus multilocularis protein MICAL 3 0.0271 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0705 0.0279
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1538 0.1204
Mycobacterium tuberculosis Possible oxidoreductase 0.0271 1 1
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0271 1 1
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0371 0.0196
Onchocerca volvulus 0.006 0.1961 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1538 0.7392
Plasmodium vivax hypothetical protein, conserved 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0705 0.0338
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0271 1 1
Schistosoma mansoni hypothetical protein 0.0271 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0439 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0271 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.024 0.0106
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1538 0.1538
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1538 0.1538
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1538 0.1422
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0705 0.0279
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0705 0.0279
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0127 0.4528 0.4528
Mycobacterium ulcerans hypothetical protein 0.0271 1 1
Leishmania major hypothetical protein, conserved 0.0271 1 1
Trypanosoma cruzi Monooxygenase, putative 0.0271 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0439 0.0061
Trypanosoma brucei Monooxygenase, putative 0.0271 1 1
Schistosoma mansoni hypothetical protein 0.0012 0.0135 0.0135
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.024 0.024
Mycobacterium tuberculosis Possible oxidoreductase 0.0271 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1538 0.1538
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0271 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0705 0.0279
Leishmania major hypothetical protein, conserved 0.0271 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0439 0.0616
Mycobacterium ulcerans oxidoreductase 0.0271 1 1
Echinococcus granulosus cpg binding protein 0.0063 0.2092 0.1983
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0705 0.0279
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0439 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0439 0.0308
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0271 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0705 0.0279
Schistosoma mansoni cpg binding protein 0.0063 0.2092 0.2092
Brugia malayi CXXC zinc finger family protein 0.006 0.1961 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.038 0.0248
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0439 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0271 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0439 0.0308
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0271 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1538 0.1422
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.024 0.0106
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0271 1 1
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0271 1 1
Echinococcus granulosus protein MICAL 3 0.0271 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1538 0.1422
Schistosoma mansoni ap endonuclease 0.002 0.0439 0.0439
Schistosoma mansoni cpg binding protein 0.006 0.1961 0.1961
Toxoplasma gondii histone lysine methyltransferase SET1 0.0114 0.4009 0.3734
Echinococcus multilocularis cpg binding protein 0.0063 0.2092 0.1983
Mycobacterium tuberculosis Probable oxidoreductase 0.0271 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.006 0.1961 0.1644
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.038 0.0248
Schistosoma mansoni cpg binding protein 0.0063 0.2092 0.2092
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0439 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0439 0.5
Mycobacterium ulcerans hypothetical protein 0.0271 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0271 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0705 0.0279
Trypanosoma cruzi hypothetical protein, conserved 0.0271 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.024 0.0106
Mycobacterium ulcerans hypothetical protein 0.0271 1 1
Toxoplasma gondii FAD binding domain-containing protein 0.0271 1 1
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0271 1 1
Brugia malayi hypothetical protein 0.0027 0.0705 0.2259
Mycobacterium ulcerans oxidoreductase 0.0271 1 1
Mycobacterium ulcerans oxidoreductase GMC-type 0.0271 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli 1356 after 24 hrs by two-fold serial dilution method ChEMBL. 22703706

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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