Detailed information for compound 1780598

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.415 | Formula: C23H20N2O5
  • H donors: 1 H acceptors: 2 LogP: 3.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(CCNCCOc2ccc3c(c2)OCO3)c(=O)c2c3c1cccc3ccc2
  • InChi: 1S/C23H20N2O5/c26-22-17-5-1-3-15-4-2-6-18(21(15)17)23(27)25(22)11-9-24-10-12-28-16-7-8-19-20(13-16)30-14-29-19/h1-8,13,24H,9-12,14H2
  • InChiKey: ZTAWLVLQHQPJCS-UHFFFAOYSA-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
Homo sapiens hexosaminidase B (beta polypeptide) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01207 beta-N-acetylhexosaminidase [EC3.2.1.52], putative Get druggable targets OG5_127470 All targets in OG5_127470
Trichomonas vaginalis beta-hexosaminidase B, putative Get druggable targets OG5_127470 All targets in OG5_127470
Echinococcus multilocularis beta hexosaminidase subunit alpha Get druggable targets OG5_127470 All targets in OG5_127470
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit Get druggable targets OG5_127470 All targets in OG5_127470
Echinococcus granulosus beta hexosaminidase subunit alpha Get druggable targets OG5_127470 All targets in OG5_127470
Schistosoma japonicum Beta-hexosaminidase subunit A1 precursor, putative Get druggable targets OG5_127470 All targets in OG5_127470
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit Get druggable targets OG5_127470 All targets in OG5_127470
Echinococcus granulosus beta hexosaminidase subunit beta Get druggable targets OG5_127470 All targets in OG5_127470
Echinococcus multilocularis beta hexosaminidase subunit beta Get druggable targets OG5_127470 All targets in OG5_127470
Entamoeba histolytica beta-N-acetylhexosaminidase, putative Get druggable targets OG5_127470 All targets in OG5_127470
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein Get druggable targets OG5_127470 All targets in OG5_127470
Schistosoma japonicum Beta-hexosaminidase subunit beta precursor, putative Get druggable targets OG5_127470 All targets in OG5_127470
Schistosoma mansoni beta-hexosaminidase B Get druggable targets OG5_127470 All targets in OG5_127470
Candida albicans beta-N-acetylglucosaminidase whose expression is induced when cells are grown in presence of GlcNAc Get druggable targets OG5_127470 All targets in OG5_127470
Entamoeba histolytica beta-N-acetylhexosaminidase, putative Get druggable targets OG5_127470 All targets in OG5_127470
Trichomonas vaginalis beta-hexosaminidase, putative Get druggable targets OG5_127470 All targets in OG5_127470
Schistosoma mansoni beta-hexosaminidase B Get druggable targets OG5_127470 All targets in OG5_127470
Loa Loa (eye worm) glycosyl hydrolase family 20 Get druggable targets OG5_127470 All targets in OG5_127470
Trichomonas vaginalis beta-hexosaminidase, putative Get druggable targets OG5_127470 All targets in OG5_127470
Trichomonas vaginalis beta-hexosaminidase, putative Get druggable targets OG5_127470 All targets in OG5_127470
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) prenyltransferase alpha subunit repeat containing protein 0.0183 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0183 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0183 1 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0128 0.5211 0.5211
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0128 0.5211 0.2625
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0128 0.5211 0.2625
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0155 0.7532 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0128 0.5211 0.5211
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0128 0.5211 0.5211
Giardia lamblia Kinase, CMGC GSK 0.0155 0.7532 0.4847
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0183 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0155 0.7532 0.6199
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0128 0.5211 0.5211
Trichomonas vaginalis CMGC family protein kinase 0.0155 0.7532 0.7532
Trypanosoma brucei protein kinase, putative 0.0155 0.7532 1
Entamoeba histolytica protein kinase domain containing protein 0.0155 0.7532 0.6199
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0155 0.7532 1
Echinococcus multilocularis protein kinase shaggy 0.0155 0.7532 0.7532
Plasmodium falciparum glycogen synthase kinase 3 0.0155 0.7532 0.4847
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0183 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0183 1 1
Onchocerca volvulus 0.0155 0.7532 0.5
Giardia lamblia Rab geranylgeranyltransferase 0.0183 1 1
Entamoeba histolytica protein kinase, putative 0.0155 0.7532 0.6199
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0183 1 1
Toxoplasma gondii hypothetical protein 0.0136 0.5894 0.2944
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0155 0.7532 1
Brugia malayi intracellular kinase 0.0155 0.7532 0.6199
Echinococcus granulosus protein kinase shaggy 0.0155 0.7532 0.7532
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0136 0.5894 0.5894
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0183 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0155 0.7532 0.7532
Plasmodium vivax glycogen synthase kinase 3, putative 0.0155 0.7532 0.683
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0128 0.5211 0.2625
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0128 0.5211 0.5211
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0183 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0128 0.5211 0.2625
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0183 1 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0155 0.7532 0.6199
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0128 0.5211 0.5211
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0128 0.5211 0.3849
Trichomonas vaginalis CMGC family protein kinase 0.0155 0.7532 0.7532
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0108 0.3506 0.3506
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0155 0.7532 0.7532
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0128 0.5211 0.5211
Entamoeba histolytica protein kinase domain containing protein 0.0155 0.7532 0.6199
Giardia lamblia Kinase, CMGC GSK 0.0155 0.7532 0.4847
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0128 0.5211 0.5211
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0155 0.7532 0.6199
Echinococcus granulosus beta hexosaminidase subunit beta 0.0108 0.3506 0.3506

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3 uM Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide as substrate incubated for 10 mins prior to substrate addition by spectrofluorometric analysis ChEMBL. 24900704

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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