TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.406 | Formula: C22H20N2O3
H donors: 1 H acceptors: 2 LogP: 3.19 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CNCCn1c(=O)c2cccc3c2c(c1=O)ccc3
InChi: 1S/C22H20N2O3/c1-27-17-10-8-15(9-11-17)14-23-12-13-24-21(25)18-6-2-4-16-5-3-7-19(20(16)18)22(24)26/h2-11,23H,12-14H2,1H3
InChiKey: OBBBIYKSFPPMRZ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Echinococcus granulosus	beta hexosaminidase subunit alpha	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 japonicum	ko:K01207 beta-N-acetylhexosaminidase [EC3.2.1.52], putative	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
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	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, 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
Echinococcus granulosus	beta hexosaminidase subunit beta	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
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
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	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
Echinococcus multilocularis	beta hexosaminidase subunit beta	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
Loa Loa (eye worm)	glycosyl hydrolase family 20	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
Schistosoma mansoni	beta-hexosaminidase B	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	phosphofructokinase	0.0107	0.2583	0.907
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0787	0.0718
Schistosoma mansoni	cpg binding protein	0.0028	0.0608	0.0608
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0099	0.0025
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.1403	0.1403
Brugia malayi	MH2 domain containing protein	0.0118	0.2847	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0608	0.2108
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0787	0.2742
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0029	0.0624	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0787	0.0718
Echinococcus granulosus	6 phosphofructokinase	0.0107	0.2583	0.2527
Schistosoma mansoni	Smad4	0.0008	0.0099	0.0099
Schistosoma mansoni	hypothetical protein	0.0404	1	1
Entamoeba histolytica	phosphofructokinase, putative	0.0107	0.2583	0.9912
Brugia malayi	Smad1	0.0008	0.0099	0.0316
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0787	0.2887
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0068	0.1586	0.1523
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0025	0.0525	0.1848
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0624	0.2237
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0099	0.0099
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0608	0.2108
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.2583	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.2847	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0787	0.0787
Brugia malayi	beta-lactamase family protein	0.0036	0.0787	0.2742
Echinococcus granulosus	beta hexosaminidase subunit beta	0.0108	0.26	0.2545
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0099	0.0316
Echinococcus multilocularis	6 phosphofructokinase	0.0107	0.2583	0.2527
Echinococcus multilocularis	dnaJ subfamily B	0.0404	1	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0099	0.0099
Entamoeba histolytica	phosphofructokinase, putative	0.0107	0.2583	0.9912
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0108	0.26	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0787	0.2742
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.2847	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0787	0.2742
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0624	0.2237
Leishmania major	ATP-dependent phosphofructokinase	0.0107	0.2583	1
Loa Loa (eye worm)	glycosyl hydrolase family 20	0.0108	0.26	0.9131
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0107	0.2583	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0107	0.2583	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0107	0.2583	0.907
Schistosoma mansoni	6-phosphofructokinase	0.0107	0.2583	0.2583
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0624	0.2237
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0099	0.0025
Schistosoma mansoni	beta-hexosaminidase B	0.0108	0.26	0.26
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0108	0.26	1
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0107	0.2583	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.1819
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0099	0.0099
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0787	0.2887
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0029	0.0624	0.5
Trichomonas vaginalis	esterase, putative	0.0036	0.0787	0.2887
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0787	0.2887
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	0.0108	0.26	1
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0107	0.2583	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Echinococcus granulosus	Smad4	0.0008	0.0099	0.0025
Echinococcus granulosus	cpg binding protein	0.003	0.0648	0.0578
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.1242	1
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0025	0.0525	0.1819
Schistosoma mansoni	smad	0.0008	0.0099	0.0099
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0787	0.2887
Schistosoma mansoni	6-phosphofructokinase	0.0107	0.2583	0.2583
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.2583	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0787	0.2742
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0787	0.2887
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0029	0.0624	0.5
Onchocerca volvulus		0.0036	0.0787	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0624	0.2237
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Schistosoma mansoni	beta-hexosaminidase B	0.0108	0.26	0.26
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0108	0.26	0.9131
Echinococcus multilocularis	beta hexosaminidase subunit beta	0.0108	0.26	0.2545
Onchocerca volvulus		0.0036	0.0787	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0787	0.0787
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0115	0.0372
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0099	0.0099
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0624	0.2237
Brugia malayi	MH2 domain containing protein	0.0008	0.0099	0.0316
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.5579	1
Echinococcus multilocularis	Smad4	0.0008	0.0099	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0525	0.1819
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0099	0.0025
Brugia malayi	beta-lactamase family protein	0.0036	0.0787	0.2742
Brugia malayi	6-phosphofructokinase	0.0107	0.2583	0.907
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0787	1
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0029	0.0624	0.5
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0068	0.1586	0.6051
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0025	0.0525	0.1819
Entamoeba histolytica	phosphofructokinase, putative	0.0107	0.2583	0.9912
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0068	0.1586	0.6051
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	0.0108	0.26	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0787	0.2742
Loa Loa (eye worm)	6-phosphofructokinase	0.0107	0.2583	0.907
Mycobacterium ulcerans	6-phosphofructokinase	0.0107	0.2583	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0029	0.0624	0.2237
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0787	0.2742
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0099	0.0025
Brugia malayi	MH1 domain containing protein	0.0008	0.0099	0.0316
Brugia malayi	beta-lactamase	0.0036	0.0787	0.2742
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0029	0.0624	0.2237
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0068	0.1586	0.1523
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0029	0.0624	0.5
Toxoplasma gondii	ABC1 family protein	0.0036	0.0787	0.2651
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0068	0.1586	0.6051
Echinococcus multilocularis	cpg binding protein	0.003	0.0648	0.0578
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.2583	1
Brugia malayi	MH2 domain containing protein	0.0008	0.0099	0.0316
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0118	0.0382
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0107	0.2583	0.3747
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0787	0.2742
Loa Loa (eye worm)	phosphofructokinase	0.0107	0.2583	0.907
Echinococcus granulosus	smad	0.0008	0.0099	0.0025
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0787	0.2742
Onchocerca volvulus		0.0036	0.0787	1
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0068	0.1586	0.6051
Loa Loa (eye worm)	Smad1	0.0008	0.0099	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0787	0.2742
Trichomonas vaginalis	phosphofructokinase, putative	0.0107	0.2583	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0099	0.0316
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0099	0.0316
Echinococcus multilocularis	smad	0.0008	0.0099	0.0025
Onchocerca volvulus		0.0028	0.0608	0.3135
Brugia malayi	6-phosphofructokinase	0.0107	0.2583	0.907

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.63 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

ChEMBL: CHEMBL2385922

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1780581