Detailed information for compound 1896926

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.565 | Formula: C25H27N3O4S
  • H donors: 3 H acceptors: 5 LogP: 3.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)O.NC(=O)CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
  • InChi: 1S/C24H23N3O.CH4O3S/c25-23(28)12-6-1-7-17-13-15-18(16-14-17)26-24-19-8-2-4-10-21(19)27-22-11-5-3-9-20(22)24;1-5(2,3)4/h2-5,8-11,13-16H,1,6-7,12H2,(H2,25,28)(H,26,27);1H3,(H,2,3,4)
  • InChiKey: APMIUYXVVNDFJH-UHFFFAOYSA-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
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0009 0.0053 0.0199
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0009 0.0053 0.0199
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0043 0.2667 1
Brugia malayi CXXC zinc finger family protein 0.0065 0.4393 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0525 0.1969
Trichomonas vaginalis Phospholipase C precursor, putative 0.0009 0.0053 0.0199
Treponema pallidum exodeoxyribonuclease (exoA) 0.0043 0.2667 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0525 0.1969
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.092 0.1996
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0043 0.2667 0.5651
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.2667 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0016 0.0634 0.1257
Schistosoma mansoni cpg binding protein 0.0069 0.4678 0.465
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0043 0.2667 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0043 0.2667 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0016 0.0634 0.1257
Loa Loa (eye worm) histone methyltransferase 0.002 0.0939 0.2042
Schistosoma mansoni cpg binding protein 0.0069 0.4678 0.465
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0009 0.0053 0.0199
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0016 0.0634 0.1257
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0043 0.2667 1
Echinococcus granulosus cpg binding protein 0.0069 0.4678 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0043 0.2667 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0016 0.0634 0.1257
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.002 0.0939 0.1916
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0015 0.0525 0.1969
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0009 0.0053 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Toxoplasma gondii exonuclease III APE 0.0043 0.2667 0.2966
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0043 0.2667 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0015 0.0525 0.1969
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0009 0.0053 0.0199
Trichomonas vaginalis ap endonuclease, putative 0.0043 0.2667 1
Trichomonas vaginalis helicase, putative 0.0015 0.0525 0.1969
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0043 0.2667 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0634 0.0584
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0009 0.0053 0.0199
Onchocerca volvulus 0.0065 0.4393 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Toxoplasma gondii histone lysine methyltransferase SET1 0.0124 0.8867 1
Trichomonas vaginalis ap endonuclease, putative 0.0043 0.2667 1
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0009 0.0053 0.0199
Schistosoma mansoni cpg binding protein 0.0065 0.4393 0.4363
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0525 0.1969
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.002 0.0939 0.1916
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.2667 1
Schistosoma mansoni ap endonuclease 0.0043 0.2667 0.2628
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0043 0.2667 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0109 0.0056
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Loa Loa (eye worm) CXXC zinc finger family protein 0.0065 0.4393 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0525 0.1969
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0043 0.2667 0.6023
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0525 0.1969
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0009 0.0053 0.0199
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0043 0.2667 0.5651
Schistosoma mansoni ap endonuclease 0.0043 0.2667 0.2628
Echinococcus multilocularis cpg binding protein 0.0069 0.4678 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0043 0.2667 1
Brugia malayi exodeoxyribonuclease III family protein 0.0043 0.2667 0.6023

Activities

Activity type Activity value Assay description Source Reference
LD10 (ADMET) = 110 mg kg-1 Toxicity in ip dosed C3H/DBA2F1 hybrid mouse allografted with mouse L1210 cells administered for 5 days measured up to 8 days ChEMBL. 660586
LD10 (ADMET) = 110 mg kg-1 Toxicity in mouse L1210 cells xenografted mouse assessed as compound proving lethal to 10% animal ChEMBL. 536990

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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