Detailed information for compound 678760

Basic information

Technical information
  • TDR Targets ID: 678760
  • Name: ZINC01146656
  • MW: 378.487 | Formula: C22H22N2O2S
  • H donors: 2 H acceptors: 2 LogP: 5.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1cccc(c1)NC(=O)c1cccs1
  • InChi: 1S/C22H22N2O2S/c1-22(2,3)16-11-9-15(10-12-16)20(25)23-17-6-4-7-18(14-17)24-21(26)19-8-5-13-27-19/h4-14H,1-3H3,(H,23,25)(H,24,26)
  • InChiKey: UKMSRLPIINTBFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • STK233970
  • Oprea1_450501

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
Loa Loa (eye worm) sex muscle abnormal protein 5 0.00049878 0.0119427 0.0192567
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.000595138 0.0190374 0.0193889
Schistosoma mansoni hypothetical protein 0.00844041 0.596675 0.607694
Echinococcus multilocularis Alkaline phosphatase, core domain 0.000595138 0.0190374 0.0190374
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0139182 1 1
Onchocerca volvulus 0.00388261 0.26109 0.428026
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.000595138 0.0190374 0.0190374
Echinococcus multilocularis ectonucleotide 0.00328748 0.217271 0.217271
Echinococcus granulosus tyrosine protein kinase Src42A 0.000569678 0.0171627 0.0171627
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00388261 0.26109 0.265912
Brugia malayi SRC-1 0.000569678 0.0171627 0.0280121
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Schistosoma mansoni growth factor receptor-bound protein 0.00049878 0.0119427 0.0121632
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.000595138 0.0190374 1
Schistosoma mansoni growth factor receptor-bound protein 0.00049878 0.0119427 0.0121632
Loa Loa (eye worm) hypothetical protein 0.000595138 0.0190374 0.0311564
Echinococcus granulosus Endonuclease G 0.00232275 0.14624 0.14624
Schistosoma mansoni tyrosine kinase 0.000569678 0.0171627 0.0174797
Echinococcus multilocularis tyrosine protein kinase Abl 0.000569678 0.0171627 0.0171627
Brugia malayi Thrombospondin type 1 domain containing protein 0.00844041 0.596675 1
Schistosoma mansoni endonuclease related 0.00232275 0.14624 0.14894
Echinococcus multilocularis tyrosine protein kinase Fyn 0.000569678 0.0171627 0.0171627
Brugia malayi endonuclease G, mitochondrial precursor 0.00232275 0.14624 0.244506
Echinococcus multilocularis tyrosine protein kinase Src42A 0.000569678 0.0171627 0.0171627
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.00232275 0.14624 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.000595138 0.0190374 0.0190374
Echinococcus multilocularis Endonuclease G 0.00232275 0.14624 0.14624
Onchocerca volvulus 0.00388261 0.26109 0.428026
Echinococcus multilocularis tyrosine protein kinase Fyn 0.000569678 0.0171627 0.0171627
Schistosoma mansoni tyrosine kinase 0.013672 0.981869 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.000569678 0.0171627 0.0171627
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00328748 0.217271 0.217271
Onchocerca volvulus Ectonucleotide pyrophosphatase\/phosphodiesterase family member 7 homolog 0.000595138 0.0190374 0.0154687
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.000595138 0.0190374 0.0311564
Loa Loa (eye worm) hypothetical protein 0.000595138 0.0190374 0.0311564
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.000595138 0.0190374 0.0190374
Trypanosoma cruzi endonuclease G, putative 0.00232275 0.14624 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Mycobacterium leprae hypothetical protein 0.000595138 0.0190374 0.5
Schistosoma mansoni tyrosine kinase 0.000569678 0.0171627 0.0174797
Echinococcus multilocularis tyrosine protein kinase Fyn 0.000569678 0.0171627 0.0171627
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.00388261 0.26109 0.43714
Echinococcus granulosus tyrosine protein kinase Fyn 0.000569678 0.0171627 0.0171627
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.000595138 0.0190374 0.0311564
Loa Loa (eye worm) hypothetical protein 0.00388261 0.26109 0.43714
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Mycobacterium ulcerans hypothetical protein 0.000595138 0.0190374 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.000569678 0.0171627 0.0171627
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.00844041 0.596675 1
Loa Loa (eye worm) hypothetical protein 0.00388261 0.26109 0.43714
Schistosoma mansoni tyrosine kinase 0.000569678 0.0171627 0.0174797
Schistosoma mansoni tyrosine kinase 0.000569678 0.0171627 0.0174797
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00388261 0.26109 0.265912
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.000595138 0.0190374 1
Entamoeba histolytica protein kinase, putative 0.000478144 0.0104232 0.547512
Echinococcus granulosus tyrosine protein kinase Lyn 0.000795297 0.0337748 0.0337748
Brugia malayi Variant SH3 domain containing protein 0.00049878 0.0119427 0.0192567
Brugia malayi hypothetical protein 0.000595138 0.0190374 0.0311564
Schistosoma mansoni hypothetical protein 0.000595138 0.0190374 0.0193889
Echinococcus granulosus c src tyrosine kinase 0.000569678 0.0171627 0.0171627
Echinococcus granulosus transferase 0.000595138 0.0190374 0.0190374
Echinococcus granulosus ectonucleotide 0.00328748 0.217271 0.217271
Echinococcus multilocularis tyrosine protein kinase Src64B 0.000569678 0.0171627 0.0171627
Onchocerca volvulus 0.00844041 0.596675 1
Schistosoma mansoni vav2 0.000342848 0.00046153 0.000470053
Loa Loa (eye worm) variant SH3 domain-containing protein 0.00049878 0.0119427 0.0192567
Echinococcus granulosus tyrosine protein kinase Src64B 0.000569678 0.0171627 0.0171627
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.00232275 0.14624 0.5
Loa Loa (eye worm) hypothetical protein 0.000595138 0.0190374 0.0311564
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.000595138 0.0190374 0.5
Onchocerca volvulus Ectonucleotide pyrophosphatase\/phosphodiesterase family member 6 homolog 0.000595138 0.0190374 0.0154687
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.000595138 0.0190374 0.0190374
Echinococcus granulosus NCK adaptor protein 0.00049878 0.0119427 0.0119427
Echinococcus multilocularis NCK adaptor protein 0.00049878 0.0119427 0.0119427
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00388261 0.26109 0.265912
Trypanosoma brucei endonuclease G, putative 0.00232275 0.14624 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.000569678 0.0171627 0.0171627
Trypanosoma brucei endonuclease G, putative 0.00232275 0.14624 1
Onchocerca volvulus GPI ethanolamine phosphate transferase 1 homolog 0.000595138 0.0190374 0.0154687
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Brugia malayi hypothetical protein 0.000595138 0.0190374 0.0311564
Echinococcus multilocularis growth factor receptor bound protein 2 0.00049878 0.0119427 0.0119427
Brugia malayi AEL166Cp 0.000595138 0.0190374 0.0311564
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Loa Loa (eye worm) hypothetical protein 0.00388261 0.26109 0.43714
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.00232275 0.14624 0.5
Schistosoma mansoni hypothetical protein 0.000595138 0.0190374 0.0193889
Echinococcus multilocularis tyrosine protein kinase Fgr 0.000569678 0.0171627 0.0171627
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.000595138 0.0190374 0.0190374
Trypanosoma cruzi endonuclease G, putative 0.00232275 0.14624 0.5
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.00232275 0.14624 0.5
Loa Loa (eye worm) SRC-1 0.000569678 0.0171627 0.0280121
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0139182 1 1
Echinococcus granulosus growth factor receptor bound protein 2 0.00049878 0.0119427 0.0119427
Loa Loa (eye worm) hypothetical protein 0.000595138 0.0190374 0.0311564
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.000569678 0.0171627 0.0171627
Loa Loa (eye worm) hypothetical protein 0.00049878 0.0119427 0.0192567
Loa Loa (eye worm) hypothetical protein 0.00328748 0.217271 0.363644
Brugia malayi Variant SH3 domain containing protein 0.00049878 0.0119427 0.0192567
Brugia malayi Sex muscle abnormal protein 5 0.00049878 0.0119427 0.0192567
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.000595138 0.0190374 0.5
Onchocerca volvulus GPI ethanolamine phosphate transferase 3 homolog 0.000595138 0.0190374 0.0154687
Echinococcus granulosus tyrosine protein kinase Fyn 0.000569678 0.0171627 0.0171627
Leishmania major endonuclease G, putative 0.00232275 0.14624 1
Schistosoma mansoni hypothetical protein 0.000595138 0.0190374 0.0193889
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.000569678 0.0171627 0.0174797
Entamoeba histolytica SH2-protein kinase domain containing protein 0.000478144 0.0104232 0.547512
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.000569678 0.0171627 0.0171627
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.00388261 0.26109 0.26109
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.00049878 0.0119427 0.0121632
Echinococcus multilocularis transferase 0.000595138 0.0190374 0.0190374
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.00328748 0.217271 0.217271
Onchocerca volvulus GPI ethanolamine phosphate transferase 2 homolog 0.000595138 0.0190374 0.0154687
Schistosoma mansoni nck2/grb4 0.00049878 0.0119427 0.0121632
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.000595138 0.0190374 0.0190374
Trypanosoma brucei endonuclease G, putative 0.00232275 0.14624 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.00388261 0.26109 0.265912
Echinococcus multilocularis c src tyrosine kinase 0.000569678 0.0171627 0.0171627
Schistosoma mansoni adapter molecule crk 0.00049878 0.0119427 0.0121632
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.000569678 0.0171627 0.0171627
Schistosoma mansoni hypothetical protein 0.000595138 0.0190374 0.0193889
Brugia malayi Tyrosine-protein kinase abl-1 0.000569678 0.0171627 0.0280121

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15 uM Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) = 15 uM Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
Percent growth inhibition (functional) = 10.9 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye Saint Jude. 20485428
Percent growth inhibition (functional) = 18.5 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye Saint Jude. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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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