Detailed information for compound 1808765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.434 | Formula: C19H16N6O3S
  • H donors: 2 H acceptors: 6 LogP: 1.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)n1nc(c2c1ncnc2N)c1ccccc1
  • InChi: 1S/C19H16N6O3S/c1-12(26)23-14-7-9-15(10-8-14)29(27,28)25-19-16(18(20)21-11-22-19)17(24-25)13-5-3-2-4-6-13/h2-11H,1H3,(H,23,26)(H2,20,21,22)
  • InChiKey: IWQNGZIIPODAEB-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
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.4491 0.4196
Trypanosoma brucei protein kinase, putative 0.0057 0.3572 0.6028
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0068 0.4491 1
Mycobacterium leprae Conserved hypothetical protein 0.0046 0.2608 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0041 0.2177 0.1758
Echinococcus multilocularis 0.0046 0.2608 0.2211
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0057 0.3572 0.6028
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0046 0.2608 0.1859
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0046 0.2608 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0041 0.2177 0.1758
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0057 0.3572 0.7953
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0046 0.2608 0.5
Brugia malayi Cytochrome P450 family protein 0.0056 0.3454 0.7691
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.4491 0.4196
Mycobacterium leprae putative cytochrome p450 0.0046 0.2608 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.3572 0.6028
Brugia malayi hypothetical protein 0.0022 0.0509 0.1134
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0046 0.2608 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0046 0.2608 0.5
Onchocerca volvulus 0.003 0.121 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0041 0.2177 0.1758
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0046 0.2608 0.1859
Loa Loa (eye worm) hypothetical protein 0.0029 0.1162 0.2588
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0041 0.2177 0.1758
Brugia malayi Cytochrome P450 family protein 0.0056 0.3454 0.7691
Schistosoma mansoni cytochrome P450 0.0046 0.2608 0.2211
Echinococcus granulosus cytochrome P450 2K1 0.0046 0.2608 0.2211
Echinococcus granulosus ubiquitin specific protease 41 0.0041 0.2177 0.1758
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0041 0.2177 0.1758
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0057 0.3572 0.6028
Loa Loa (eye worm) hypothetical protein 0.0022 0.0509 0.1134
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0057 0.3572 0.6028
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0046 0.2608 0.1859
Loa Loa (eye worm) CYP4Cod1 0.0056 0.3454 0.7691
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0046 0.2608 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0046 0.2608 0.5
Schistosoma mansoni lipoxygenase 0.0131 1 1
Leishmania major protein kinase, putative 0.0068 0.4491 1
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0068 0.4491 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.3454 0.7691
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0046 0.2608 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0046 0.2608 0.1859
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0068 0.4491 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0068 0.4491 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0041 0.2177 0.1758
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0046 0.2608 0.5
Trypanosoma brucei cytochrome P450, putative 0.0056 0.3454 0.5518
Loa Loa (eye worm) hypothetical protein 0.003 0.121 0.2694
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.3572 0.6028
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0056 0.3454 1
Brugia malayi MAP kinase sur-1 0.0057 0.3572 0.7953
Loa Loa (eye worm) hypothetical protein 0.0067 0.4402 0.9802
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0068 0.4491 1
Leishmania major cytochrome p450-like protein 0.0046 0.2608 0.1859
Loa Loa (eye worm) cytochrome P450 0.0046 0.2608 0.5806
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0057 0.3572 0.6028
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0046 0.2608 0.5
Giardia lamblia Kinase, CMGC CLK 0.0068 0.4491 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0046 0.2608 0.5
Onchocerca volvulus 0.003 0.121 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0068 0.4491 1
Brugia malayi intermediate filament protein 0.003 0.121 0.2694
Echinococcus granulosus mitogen activated protein kinase 3 0.0057 0.3572 0.3227
Echinococcus granulosus lamin dm0 0.003 0.121 0.0738
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0041 0.2177 0.4848
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.3572 0.6028
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0046 0.2608 0.5
Brugia malayi Cytochrome P450 family protein 0.0046 0.2608 0.5806
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0046 0.2608 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0046 0.2608 0.1859
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.2608 0.5806
Echinococcus granulosus intermediate filament protein 0.003 0.121 0.0738
Echinococcus multilocularis musashi 0.003 0.121 0.0738
Echinococcus multilocularis dual specificity protein kinase clk2 0.0068 0.4491 0.4196
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.121 0.2694
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.121 0.2694
Echinococcus multilocularis mitogen activated protein kinase 0.0057 0.3572 0.3227
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.3572 0.6028
Plasmodium falciparum protein serine/threonine kinase-1 0.0068 0.4491 1
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.3572 0.3227
Schistosoma mansoni lamin 0.003 0.121 0.0738
Brugia malayi hypothetical protein 0.0022 0.0509 0.1134
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0131 1 1
Schistosoma mansoni intermediate filament proteins 0.003 0.121 0.0738
Leishmania major cytochrome p450-like protein 0.0056 0.3454 0.5518
Echinococcus granulosus lamin 0.003 0.121 0.0738
Loa Loa (eye worm) intermediate filament protein 0.003 0.121 0.2694
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0046 0.2608 0.5
Brugia malayi cytochrome P450 0.0046 0.2608 0.5806
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0068 0.4491 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.3454 0.7691
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.3454 0.5518
Echinococcus granulosus dual specificity protein kinase clk2 0.0068 0.4491 0.4196
Brugia malayi Cytochrome P450 family protein 0.0046 0.2608 0.5806
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0041 0.2177 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0068 0.4491 1
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.3572 0.6028
Echinococcus multilocularis 0.0067 0.4402 0.4102
Echinococcus granulosus hypothetical protein 0.0067 0.4402 0.4102
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0057 0.3572 0.512
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0046 0.2608 0.5
Echinococcus multilocularis lamin dm0 0.003 0.121 0.0738
Echinococcus multilocularis ubiquitin specific protease 41 0.0041 0.2177 0.1758
Echinococcus multilocularis mitogen activated protein kinase 3 0.0057 0.3572 0.3227
Loa Loa (eye worm) doublecortin family protein 0.0022 0.0509 0.1134
Schistosoma mansoni lamin 0.003 0.121 0.0738
Schistosoma mansoni hypothetical protein 0.0046 0.2608 0.2211
Brugia malayi Doublecortin family protein 0.0022 0.0509 0.1134
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0046 0.2608 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0046 0.2608 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0046 0.2608 0.5
Leishmania major cytochrome p450-like protein 0.0046 0.2608 0.1859
Brugia malayi Protein kinase domain containing protein 0.0068 0.4491 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0057 0.3572 0.6028
Giardia lamblia Kinase, CMGC MAPK 0.0057 0.3572 0.6028
Loa Loa (eye worm) hypothetical protein 0.0022 0.0509 0.1134
Leishmania major protein kinase, putative 0.0068 0.4491 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0068 0.4491 1
Echinococcus granulosus mitogen activated protein kinase 0.0057 0.3572 0.3227
Echinococcus multilocularis lamin 0.003 0.121 0.0738
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0046 0.2608 0.5
Schistosoma mansoni lipoxygenase 0.0092 0.6571 0.6387
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0046 0.2608 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.3454 0.5518
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0046 0.2608 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.2177 0.4848
Plasmodium vivax serine/threonine kinase-1, putative 0.0068 0.4491 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.3572 0.6028

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.68 uM Antiamoebic activity against Entamoeba histolytica HM-1:IMSS trophozoite assessed as growth inhibition after 72 hr by microdilution method ChEMBL. No reference
IC50 (ADMET) > 250 uM Cytotoxicity against Homo sapiens (human) MCF-7 cells assessed as decrease in number of viable cells after 48 hr by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Entamoeba histolytica

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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