Detailed information for compound 1601251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.366 | Formula: C21H18O3
  • H donors: 0 H acceptors: 1 LogP: 4.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1/C=C/C(=O)c1ccc2c(c1)cccc2)OC
  • InChi: 1S/C21H18O3/c1-23-20-8-5-9-21(24-2)18(20)12-13-19(22)17-11-10-15-6-3-4-7-16(15)14-17/h3-14H,1-2H3/b13-12+
  • InChiKey: SXDOUCKPDDQBCY-OUKQBFOZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum cysteine proteinase falcipain 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei berghepain-1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium yoelii cysteine proteinase precursor Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax unspecified product Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax unspecified product Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium falciparum cysteine proteinase falcipain 1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium knowlesi knowpain-1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax vivapain-1 Get druggable targets OG5_141501 All targets in OG5_141501
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii cathepsin B cysteine proteinase falcipain 1 569 aa 516 aa 20.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0214 0.0356
Schistosoma mansoni hypothetical protein 0.0197 0.074 0.074
Echinococcus multilocularis tyrosine protein kinase shark 0.0023 0.0000000071377 0.000000011843
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0023 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0148 0.0148
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1442 0.6027 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0079 0.0131
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0214 0.0214
Echinococcus granulosus muscleblind protein 0.0174 0.064 0.1062
Brugia malayi hypothetical protein 0.0042 0.0079 0.0079
Entamoeba histolytica hypothetical protein 0.0042 0.0079 1
Leishmania major protein kinase, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0069 0.0069
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0023 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0079 0.0131
Leishmania major hypothetical protein, conserved 0.0023 0 0.5
Trypanosoma cruzi protein kinase, putative 0.0023 0 0.5
Brugia malayi glutaminase DH11.1 0.2377 1 1
Plasmodium vivax vivapain-1 0.0134 0.0471 1
Leishmania major protein kinase, putative 0.0023 0 0.5
Giardia lamblia Protein 21.1 0.0023 0.0000000071377 1
Schistosoma mansoni tyrosine kinase 0.0023 0.0000000071377 0.0000000071377
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0214 0.0214
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0214 0.0214
Trichomonas vaginalis TKL family protein kinase 0.0023 0.0000000071377 0.0000000071377
Entamoeba histolytica protein kinase, putative 0.0023 0.0000000071377 0.00000090533
Loa Loa (eye worm) hypothetical protein 0.0174 0.064 0.064
Brugia malayi RNA binding protein 0.0074 0.0214 0.0214
Entamoeba histolytica hypothetical protein 0.0042 0.0079 1
Schistosoma mansoni protein kinase 0.0023 0.0000000071377 0.0000000071377
Echinococcus granulosus tyrosine protein kinase shark 0.0023 0.0000000071377 0.000000011843
Plasmodium falciparum cysteine proteinase falcipain 1 0.0134 0.0471 1
Giardia lamblia Kinase, NEK 0.0023 0.0000000071377 1
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0023 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1442 0.6027 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0023 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.1442 0.6027 0.6027
Loa Loa (eye worm) TKL/MLK/HH498 protein kinase 0.0023 0.0000000071377 0.0000000071377
Entamoeba histolytica protein kinase, putative 0.0023 0.0000000071377 0.00000090533
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0214 0.0214
Brugia malayi Muscleblind-like protein 0.0174 0.064 0.064
Toxoplasma gondii STE kinase 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.0079 0.0079
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0214 0.0214
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.1442 0.6027 0.6027
Loa Loa (eye worm) RNA binding protein 0.0074 0.0214 0.0214
Brugia malayi TAR-binding protein 0.0074 0.0214 0.0214
Entamoeba histolytica hypothetical protein 0.0042 0.0079 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0148 0.0148
Trypanosoma brucei Pseudokinase, putative 0.0023 0 0.5
Echinococcus granulosus integrin linked protein kinase 0.0023 0.0000000071377 0.000000011843
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0148 0.0148
Echinococcus multilocularis muscleblind protein 1 0.0174 0.064 0.1062
Echinococcus multilocularis muscleblind protein 0.0174 0.064 0.1062
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0023 0 0.5
Echinococcus granulosus geminin 0.0197 0.074 0.1227
Toxoplasma gondii protein kinase 0.0023 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.1442 0.6027 0.6027
Entamoeba histolytica ankyrin repeat protein 0.0023 0.0000000071377 0.00000090533
Trichomonas vaginalis TKL family protein kinase 0.0023 0.0000000071377 0.0000000071377
Brugia malayi integrin-linked kinase 0.0023 0.0000000071377 0.0000000071377
Loa Loa (eye worm) hypothetical protein 0.004 0.0069 0.0069
Echinococcus multilocularis geminin 0.0197 0.074 0.1227
Loa Loa (eye worm) glutaminase 0.2377 1 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0214 0.0214
Schistosoma mansoni serine/threonine protein kinase 0.1465 0.6126 0.6126
Echinococcus granulosus tar DNA binding protein 0.0074 0.0214 0.0356
Trypanosoma brucei Flagellum attachment zone protein 20 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.064 0.064
Plasmodium vivax unspecified product 0.0125 0.0433 0.9195
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0023 0.0000000071377 0.0000000071377
Onchocerca volvulus 0.0023 0.0000000071377 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0214 0.0214
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.0023 0.0000000071377 0.0000000071377
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0148 0.0148
Brugia malayi Protein kinase domain containing protein 0.0023 0.0000000071377 0.0000000071377
Trypanosoma brucei protein kinase, putative 0.0023 0 0.5
Trichomonas vaginalis glutaminase, putative 0.2377 1 1
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0023 0 0.5
Trypanosoma cruzi protein kinase, putative 0.0023 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0023 0.0000000071377 0.0000000071377
Trichomonas vaginalis TKL family protein kinase 0.0023 0.0000000071377 0.0000000071377
Schistosoma mansoni protein kinase 0.0023 0.0000000071377 0.0000000071377
Plasmodium vivax unspecified product 0.0134 0.0471 1
Schistosoma mansoni glutaminase 0.2377 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0069 0.0069
Brugia malayi Protein kinase domain containing protein 0.1442 0.6027 0.6027
Mycobacterium ulcerans glutaminase 0.2377 1 0.5
Echinococcus multilocularis integrin linked protein kinase 0.0023 0.0000000071377 0.000000011843
Entamoeba histolytica hypothetical protein 0.0042 0.0079 1
Toxoplasma gondii protein kinase domain-containing protein 0.0023 0 0.5
Trypanosoma brucei AGC/RSK family serine/threonine kinase, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.074 0.074

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.481 Inhibition of Plasmodium falciparum W2 cysteine protease ChEMBL. No reference
IC50 (binding) = 3.3 uM Inhibition of Plasmodium falciparum W2 cysteine protease ChEMBL. No reference
IC50 (binding) = 214 uM Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry ChEMBL. 22136336
Inhibition (binding) = 24 % Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry ChEMBL. 22136336
Inhibition (binding) = 40 % Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate at 25 uM measured for 10 mins by spectrofluorimetry ChEMBL. 22136336

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

1 literature reference was collected for this gene.

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