Detailed information for compound 1804713

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.551 | Formula: C25H18N2O4S2
  • H donors: 0 H acceptors: 5 LogP: 4.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1S/C(=C\c2ccc(cc2)S(=O)(=O)C)/C(=O)N1Cc1c2ccccc2nc2c1cccc2
  • InChi: 1S/C25H18N2O4S2/c1-33(30,31)17-12-10-16(11-13-17)14-23-24(28)27(25(29)32-23)15-20-18-6-2-4-8-21(18)26-22-9-5-3-7-19(20)22/h2-14H,15H2,1H3/b23-14-
  • InChiKey: RBNZIKQSAGEIRJ-UCQKPKSFSA-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
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.1943 0.0947
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.1943 0.0665
Echinococcus multilocularis 0.007 0.9911 0.9903
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.94 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 0.94 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.3521 0.3521
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0071 1 1
Schistosoma mansoni intermediate filament proteins 0.0031 0.3521 0.1959
Echinococcus multilocularis dual specificity protein kinase clk2 0.0071 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.3426 0.3426
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0071 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.1943 0.0665
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0067 0.94 0.9326
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.94 0.9346
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.1369 0.1369
Plasmodium vivax serine/threonine kinase-1, putative 0.0071 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.8653 0.8653
Loa Loa (eye worm) CYP4Cod1 0.0018 0.1369 0.1369
Echinococcus granulosus hypothetical protein 0.007 0.9911 0.9903
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.94 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0071 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0071 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.1943 0.0665
Schistosoma mansoni serine/threonine protein kinase 0.0071 1 1
Brugia malayi Cytochrome P450 family protein 0.0018 0.1369 0.0303
Schistosoma mansoni lamin 0.0031 0.3521 0.1959
Echinococcus multilocularis lamin dm0 0.0031 0.3521 0.294
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0071 1 1
Giardia lamblia Kinase, CMGC CLK 0.0071 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.9911 0.9911
Echinococcus granulosus lamin dm0 0.0031 0.3521 0.294
Echinococcus multilocularis musashi 0.0031 0.3521 0.294
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.1943 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0727 0.0727
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 0.94 0.9256
Echinococcus granulosus dual specificity protein kinase clk2 0.0071 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.1943 0.5
Echinococcus granulosus intermediate filament protein 0.0031 0.3521 0.294
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.1369 0.1369
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.1943 0.1221
Brugia malayi intermediate filament protein 0.0031 0.3521 0.2721
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.1943 0.0665
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.94 0.9346
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0071 1 1
Brugia malayi Cytochrome P450 family protein 0.0018 0.1369 0.0303
Loa Loa (eye worm) hypothetical protein 0.0031 0.3521 0.3521
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.1943 0.1221
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0071 1 1
Echinococcus multilocularis lamin 0.0031 0.3521 0.294
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0071 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0071 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0071 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.1943 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 0.94 0.9305
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.3521 0.3521
Echinococcus granulosus lamin 0.0031 0.3521 0.294
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1099 0.1099
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.1943 0.1943
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.3521 0.2721
Loa Loa (eye worm) hypothetical protein 0.0015 0.0823 0.0823
Leishmania major protein kinase, putative 0.0071 1 1
Onchocerca volvulus 0.0031 0.3521 0.5
Onchocerca volvulus 0.0031 0.3521 0.5
Leishmania major protein kinase, putative 0.0071 1 1
Schistosoma mansoni lamin 0.0031 0.3521 0.1959
Loa Loa (eye worm) hypothetical protein 0.0015 0.0727 0.0727
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.1943 0.0715
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0071 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 ug ml-1 Anticancer activity against Homo sapiens (human) MDA-MB-435 cells assessed as inhibition of cell survival after 72 hr by MTT assay ChEMBL. No reference

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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