Detailed information for compound 958199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.481 | Formula: C20H23N3O2S
  • H donors: 0 H acceptors: 2 LogP: 2.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCn1c(=O)c2cc(cc3c2c(c1=O)ccc3)N1CCSCC1)C
  • InChi: 1S/C20H23N3O2S/c1-21(2)6-7-23-19(24)16-5-3-4-14-12-15(22-8-10-26-11-9-22)13-17(18(14)16)20(23)25/h3-5,12-13H,6-11H2,1-2H3
  • InChiKey: SFJSJTXGOGHESG-UHFFFAOYSA-N  

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
Schistosoma mansoni transcription factor btf3 0.0036 0.1002 0.1247
Echinococcus multilocularis survival motor neuron protein 1 0.0244 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0281 0.0196
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0146 0.0125
Schistosoma mansoni hypothetical protein 0.0175 0.7007 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Echinococcus multilocularis transcription factor btf3 0.0036 0.1002 0.0982
Entamoeba histolytica hypothetical protein 0.0037 0.1047 1
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.1002 0.1318
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0166 0.6638 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0146 0.0061
Entamoeba histolytica hypothetical protein 0.0037 0.1047 1
Entamoeba histolytica hypothetical protein 0.0037 0.1047 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0281 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0281 0.0281
Mycobacterium ulcerans thymidylate synthase 0.0166 0.6638 1
Echinococcus granulosus thymidylate synthase 0.0166 0.6638 0.663
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0281 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0645 0.0564
Entamoeba histolytica hypothetical protein 0.0037 0.1047 1
Loa Loa (eye worm) thymidylate synthase 0.0166 0.6638 0.6638
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.4772 0.4772
Brugia malayi hypothetical protein 0.0079 0.2865 0.2803
Schistosoma mansoni hypothetical protein 0.005 0.1595 0.2111
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0166 0.6638 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0086 0.0086
Toxoplasma gondii NAC domain-containing protein 0.0036 0.1002 0.1318
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0166 0.6638 0.9461
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0281 0.0207
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0.1002 0.1318
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0281 0.0207
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0166 0.6638 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0022 0.0022
Mycobacterium tuberculosis Hypothetical protein 0.0079 0.2865 0.4188
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0645 0.0645
Brugia malayi isocitrate dehydrogenase 0.0016 0.0146 0.0061
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.2865 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0281 0.0259
Echinococcus granulosus survival motor neuron protein 1 0.0244 1 1
Echinococcus multilocularis lamin dm0 0.0028 0.0645 0.0624
Echinococcus granulosus intermediate filament protein 0.0028 0.0645 0.0624
Schistosoma mansoni hypothetical protein 0.0053 0.175 0.2338
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0281 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0281 0.0207
Brugia malayi hypothetical protein 0.0037 0.1047 0.097
Echinococcus granulosus geminin 0.0175 0.7007 0.7001
Brugia malayi thymidylate synthase 0.0166 0.6638 0.6609
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1002 0.2792
Echinococcus granulosus lamin dm0 0.0028 0.0645 0.0624
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1047 0.1028
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0281 0.0207
Brugia malayi MH2 domain containing protein 0.0123 0.4772 0.4726
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0281 0.0259
Schistosoma mansoni survival motor neuron protein 0.005 0.1595 0.2111
Schistosoma mansoni lamin 0.0028 0.0645 0.0727
Schistosoma mansoni intermediate filament proteins 0.0028 0.0645 0.0727
Loa Loa (eye worm) hypothetical protein 0.0027 0.0623 0.0623
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0166 0.6638 1
Echinococcus multilocularis geminin 0.0175 0.7007 0.7001
Entamoeba histolytica hypothetical protein 0.0036 0.1002 0.9409
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0281 0.0207
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0166 0.6638 1
Loa Loa (eye worm) ICD-1 protein 0.0036 0.1002 0.1002
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0166 0.6638 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0166 0.6638 1
Entamoeba histolytica transcription factor BTF3, putative 0.0036 0.1002 0.9409
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0645 0.0645
Schistosoma mansoni lamin 0.0028 0.0645 0.0727
Echinococcus granulosus lamin 0.0028 0.0645 0.0624
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0166 0.6638 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0146 0.0125
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1047 0.1313
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0146 0.0125
Onchocerca volvulus 0.005 0.1595 0.1584
Loa Loa (eye worm) hypothetical protein 0.0028 0.0645 0.0645
Brugia malayi beta-NAC-like protein 0.0036 0.1002 0.0924
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1002 0.2792
Echinococcus multilocularis lamin 0.0028 0.0645 0.0624
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0281 0.0207
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.1002 0.1318
Echinococcus multilocularis thymidylate synthase 0.0166 0.6638 0.663
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.4772 0.4772
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0146 0.0125
Echinococcus multilocularis musashi 0.0028 0.0645 0.0624
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0146 0.0125
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.1002 0.1318
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0.1002 0.1318
Schistosoma mansoni hypothetical protein 0.0175 0.7007 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1047 0.1028
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0281 0.0207
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1002 0.2792
Brugia malayi intermediate filament protein 0.0028 0.0645 0.0564
Schistosoma mansoni ap endonuclease 0.0019 0.0281 0.0196
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0079 0.2865 0.4188
Schistosoma mansoni ap endonuclease 0.0019 0.0281 0.0196
Onchocerca volvulus 0.0166 0.6638 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1595 0.1522
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0146 0.0125
Echinococcus granulosus transcription factor btf3 0.0036 0.1002 0.0982
Toxoplasma gondii exonuclease III APE 0.0019 0.0281 0.0207
Leishmania major basic transcription factor 3a, putative 0.0036 0.1002 0.1318
Schistosoma mansoni hypothetical protein 0.0037 0.1047 0.1313

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.34 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 19070496

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19070496

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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