Detailed information for compound 1125118

Basic information

Technical information
  • TDR Targets ID: 1125118
  • Name: 9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzo xolo[3,2-c]chromen-3-ol
  • MW: 336.381 | Formula: C21H20O4
  • H donors: 1 H acceptors: 1 LogP: 5.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1CC=C(C)C)oc1c2COc2c1ccc(c2)O
  • InChi: 1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3
  • InChiKey: BYZVMAQRPFEPSV-UHFFFAOYSA-N  

Network

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Synonyms

  • 9-methoxy-10-(3-methylbut-2-enyl)-6H-benzofurano[3,2-c]chromen-3-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) Sialidase Starlite/ChEMBL References
Clostridium perfringens Sialidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trichomonas vaginalis Sialidase-1 precursor, putative Get druggable targets OG5_134817 All targets in OG5_134817
Trypanosoma brucei trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei gambiense trans-sialidase, putative,neuraminidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei gambiense trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_134817 All targets in OG5_134817
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_134817 All targets in OG5_134817
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei gambiense trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma congolense trans-sialidase Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei gambiense trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, Group I, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma brucei gambiense trans-sialidase, putative,neuraminidase, putative Get druggable targets OG5_130137 All targets in OG5_130137
Trypanosoma cruzi trans-sialidase, putative Get druggable targets OG5_130137 All targets in OG5_130137

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 359 aa 24.8 %
Trypanosoma brucei neuraminidase, putative Sialidase   382 aa 311 aa 30.2 %
Trypanosoma cruzi trans-sialidase, Group III, putative Sialidase   382 aa 307 aa 25.1 %
Trypanosoma congolense trans-sialidase, putative Sialidase   382 aa 318 aa 22.0 %
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 306 aa 23.9 %
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 360 aa 24.4 %
Trypanosoma cruzi trans-sialidase, Group III, putative Sialidase   382 aa 312 aa 26.9 %
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 360 aa 26.1 %
Trypanosoma cruzi trans-sialidase, Group V, putative Sialidase   382 aa 313 aa 23.3 %
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 352 aa 25.6 %
Trypanosoma cruzi trans-sialidase, Group V, putative Sialidase   382 aa 318 aa 23.9 %
Trypanosoma brucei neuraminidase, putative Sialidase   382 aa 343 aa 26.8 %
Trypanosoma cruzi trans-sialidase, Group VI, putative Sialidase   382 aa 313 aa 22.7 %
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 344 aa 23.3 %
Trypanosoma cruzi trans-sialidase, Group IV, putative Sialidase   382 aa 346 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trypanosoma brucei trans-sialidase, putative 0.0035 0.0494 0.5
Trypanosoma brucei trans-sialidase 0.0035 0.0494 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0948 0.5
Trypanosoma brucei trans-sialidase, putative 0.0035 0.0494 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0101 0.0367
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0948 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0057 0.0056
Echinococcus granulosus cpg binding protein 0.0035 0.0496 0.4865
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Brugia malayi CXXC zinc finger family protein 0.0033 0.0466 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0057 0.0056
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0101 0.0367
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0057 0.0056
Trichomonas vaginalis Sialidase-1 precursor, putative 0.063 1 1
Onchocerca volvulus 0.0033 0.0466 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0948 0.8949
Trichomonas vaginalis helicase, putative 0.0007 0.0057 0.0056
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Schistosoma mansoni cpg binding protein 0.0033 0.0466 0.4403
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0948 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0057 0.0056
Schistosoma mansoni cpg binding protein 0.0035 0.0496 0.4688
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Trypanosoma brucei trans-sialidase, putative 0.0035 0.0494 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0948 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0057 0.0056
Trypanosoma cruzi trans-sialidase, putative 0.0035 0.0494 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0057 0.0056
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0466 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trypanosoma brucei trans-sialidase, putative 0.0035 0.0494 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0948 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0035 0.0494 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0013 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0948 0.8949
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.1059 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0035 0.0494 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0069 0.0651
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Trypanosoma cruzi trans-sialidase, putative 0.0035 0.0494 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0057 0.0056
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0948 1
Trichomonas vaginalis conserved hypothetical protein 0.0392 0.6195 0.6195
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0057 0.0056
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0948 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0496 0.4688
Trypanosoma brucei trans-sialidase, putative 0.0035 0.0494 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0057 0.0056
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0948 0.5
Echinococcus multilocularis cpg binding protein 0.0035 0.0496 0.4865

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry ChEMBL. 20363636
IC50 (binding) = 2.09 uM Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry ChEMBL. 20363636
IC50 (binding) = 3.3 uM Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry ChEMBL. 20363636
Inhibition (binding) = 9 % Inhibition of Clostridium perfringens neuraminidase at 0.1 times IC50 by spectrofluorimetry ChEMBL. 20363636
Inhibition (binding) = 91 % Inhibition of Clostridium perfringens neuraminidase at 10 times IC50 by spectrofluorimetry ChEMBL. 20363636
Ki (binding) = 2.55 uM Noncompetitive inhibition of Clostridium perfringens neuraminidase ChEMBL. 20363636

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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