TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.302 | Formula: C22H30BN3O4
H donors: 4 H acceptors: 4 LogP: 1.78 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: NCCCC[C@@H](B(O)O)NC(=O)CN(C(=O)c1ccccc1Cc1ccccc1)C
InChi: 1S/C22H30BN3O4/c1-26(16-21(27)25-20(23(29)30)13-7-8-14-24)22(28)19-12-6-5-11-18(19)15-17-9-3-2-4-10-17/h2-6,9-12,20,29-30H,7-8,13-16,24H2,1H3,(H,25,27)/t20-/m0/s1
InChiKey: YWKFVICYLBEIJR-FQEVSTJZSA-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	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0033	0.5	0.5
Onchocerca volvulus	Putative hydrolase PNKD	0.0033	0.5	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.5	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0033	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.5	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.5	0.5
Giardia lamblia	Metallo-beta-lactamase superfamily protein	0.0033	0.5	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0033	0.5	0.5
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.0033	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.5	0.5
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0033	0.5	0.5
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.0033	0.5	0.5
Schistosoma mansoni	zinc phosphodiesterase	0.0033	0.5	0.5
Chlamydia trachomatis	ribonuclease Z	0.0033	0.5	0.5
Wolbachia endosymbiont of Brugia malayi	metallo-beta-lactamase superfamily hydrolase	0.0033	0.5	0.5
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.0033	0.5	0.5
Mycobacterium tuberculosis	Possible hydrolase	0.0033	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.5	0.5
Trichomonas vaginalis	A-type flavoprotein	0.0033	0.5	0.5
Toxoplasma gondii	metallo-beta-lactamase domain-containing protein	0.0033	0.5	0.5
Mycobacterium ulcerans	beta lactamase-like protein	0.0033	0.5	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.5	0.5
Mycobacterium ulcerans	glyoxalase II, GloB	0.0033	0.5	0.5
Plasmodium vivax	hydroxyacyl glutathione hydrolase, putative	0.0033	0.5	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0033	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.5	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0033	0.5	0.5
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.0033	0.5	0.5
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0033	0.5	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0033	0.5	0.5
Toxoplasma gondii	hydroxyacylglutathione hydrolase	0.0033	0.5	0.5
Mycobacterium ulcerans	hydrolase	0.0033	0.5	0.5
Entamoeba histolytica	alkyl sulfatase, putative	0.0033	0.5	0.5
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.0033	0.5	0.5
Mycobacterium ulcerans	hypothetical protein	0.0033	0.5	0.5
Trypanosoma cruzi	glyoxalase II	0.0033	0.5	0.5
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0033	0.5	0.5
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase cytoplasmic	0.0033	0.5	0.5
Mycobacterium tuberculosis	Beta lactamase like protein	0.0033	0.5	0.5
Plasmodium vivax	unspecified product	0.0033	0.5	0.5
Brugia malayi	metallo-beta-lactamase superfamily protein	0.0033	0.5	0.5
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.0033	0.5	0.5
Entamoeba histolytica	metallo-beta-lactamase family protein	0.0033	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.5	0.5
Echinococcus granulosus	ETHE1 protein	0.0033	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.5	0.5
Mycobacterium ulcerans	Zn-dependent glyoxylase	0.0033	0.5	0.5
Mycobacterium ulcerans	hydrolase	0.0033	0.5	0.5
Trypanosoma cruzi	glyoxalase II	0.0033	0.5	0.5
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.0033	0.5	0.5
Treponema pallidum	ribonuclease Z	0.0033	0.5	0.5
Leishmania major	hypothetical protein, conserved	0.0033	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.5	0.5
Brugia malayi	hypothetical protein	0.0033	0.5	0.5
Mycobacterium leprae	POSSIBLE HYDROLASE	0.0033	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.5	0.5
Mycobacterium ulcerans	hypothetical protein	0.0033	0.5	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0033	0.5	0.5
Mycobacterium tuberculosis	Conserved protein	0.0033	0.5	0.5
Echinococcus multilocularis	hydroxyacylglutathione hydrolase	0.0033	0.5	0.5
Mycobacterium leprae	Beta-lactamase-like protein	0.0033	0.5	0.5
Echinococcus granulosus	hydroxyacylglutathione hydrolase	0.0033	0.5	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0033	0.5	0.5
Trypanosoma brucei	hydroxyacylglutathione hydrolase, putative	0.0033	0.5	0.5
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.0033	0.5	0.5
Echinococcus granulosus	zinc phosphodiesterase	0.0033	0.5	0.5
Echinococcus multilocularis	ETHE1 protein	0.0033	0.5	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0033	0.5	0.5
Mycobacterium ulcerans	hydrolase	0.0033	0.5	0.5
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.0033	0.5	0.5
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.0033	0.5	0.5
Mycobacterium tuberculosis	Possible hydrolase	0.0033	0.5	0.5
Schistosoma mansoni	zinc phosphodiesterase	0.0033	0.5	0.5
Entamoeba histolytica	alkyl sulfatase, putative	0.0033	0.5	0.5
Leishmania major	hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative	0.0033	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.5	0.5
Trypanosoma brucei	glyoxalase II	0.0033	0.5	0.5
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase	0.0033	0.5	0.5
Leishmania major	cleavage and polyadenylation specificity factor, putative	0.0033	0.5	0.5
Schistosoma mansoni	hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II)	0.0033	0.5	0.5
Mycobacterium ulcerans	hypothetical protein	0.0033	0.5	0.5
Leishmania major	metallo-beta-lactamase family-like protein	0.0033	0.5	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0033	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.5	0.5
Plasmodium falciparum	cytosolic glyoxalase II	0.0033	0.5	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0033	0.5	0.5
Loa Loa (eye worm)	metallo-beta-lactamase superfamily protein	0.0033	0.5	0.5
Onchocerca volvulus	Hydroxyacylglutathione hydrolase, mitochondrial homolog	0.0033	0.5	0.5
Brugia malayi	metallo-beta-lactamase superfamily protein	0.0033	0.5	0.5
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.0033	0.5	0.5
Trichomonas vaginalis	apoptosis inducing factor, putative	0.0033	0.5	0.5
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.0033	0.5	0.5
Mycobacterium tuberculosis	Conserved protein	0.0033	0.5	0.5
Echinococcus multilocularis	zinc phosphodiesterase	0.0033	0.5	0.5
Mycobacterium ulcerans	hypothetical protein	0.0033	0.5	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0033	0.5	0.5
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.0033	0.5	0.5
Trypanosoma brucei	cleavage and polyadenylation specificity factor subunit, putative	0.0033	0.5	0.5
Onchocerca volvulus		0.0033	0.5	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0033	0.5	0.5
Trypanosoma brucei	metallo-beta-lactamase-like protein, putative	0.0033	0.5	0.5
Trypanosoma cruzi	glyoxalase II	0.0033	0.5	0.5
Onchocerca volvulus		0.0033	0.5	0.5
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.0033	0.5	0.5
Leishmania major	metallo-beta-lactamase family protein-like protein	0.0033	0.5	0.5
Trichomonas vaginalis	beta lactamase domain, putative	0.0033	0.5	0.5
Mycobacterium tuberculosis	Conserved protein	0.0033	0.5	0.5
Brugia malayi	Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site.	0.0033	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.9 nM	Binding affinity for human thrombin	ChEMBL.	10866393
Ki (binding)	= 4.9 nM	Binding affinity for human thrombin	ChEMBL.	10866393
Ki (binding)	= 100 nM	Inhibition of Coagulation factor X	ChEMBL.	10866393
Ki (binding)	= 100 nM	Inhibition of Coagulation factor X	ChEMBL.	10866393

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: CHEMBL283553

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 27496