TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.554 | Formula: C24H27N3O4S
H donors: 2 H acceptors: 3 LogP: 3.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCCC1NCCN(C1)C(=O)c1nc(c(s1)c1ccc(cc1)OC)c1ccc(cc1)OC
InChi: 1S/C24H27N3O4S/c1-30-19-7-3-16(4-8-19)21-22(17-5-9-20(31-2)10-6-17)32-23(26-21)24(29)27-13-12-25-18(15-27)11-14-28/h3-10,18,25,28H,11-15H2,1-2H3
InChiKey: XANNQBWBSMQMDH-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

No curated genes were found associated with this compound

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
Brugia malayi	Guanylyl cyclase protein 23	0.0027	0.058	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Echinococcus granulosus	receptor type guanylyl cyclase	0.0027	0.058	0.051
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0047	0.1075	0.1369
Mycobacterium tuberculosis	Conserved protein	0.0089	0.215	1
Echinococcus granulosus	nmda type glutamate receptor	0.0027	0.058	0.051
Plasmodium falciparum	histidine triad protein, putative	0.0089	0.215	1
Echinococcus multilocularis	cpg binding protein	0.003	0.0648	0.0578
Mycobacterium leprae	Conserved hypothetical protein	0.0089	0.215	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Echinococcus multilocularis	dnaJ subfamily B	0.0399	1	1
Echinococcus granulosus	GPCR family 3 C terminal	0.0047	0.1075	0.1008
Schistosoma mansoni	cpg binding protein	0.0028	0.0608	0.0608
Echinococcus granulosus	glutamate receptor 2	0.0027	0.058	0.051
Echinococcus granulosus	metabotropic glutamate receptor 2	0.024	0.5974	0.5944
Trypanosoma cruzi	hypothetical protein, conserved	0.0089	0.215	1
Trichomonas vaginalis	histidine triad (hit) protein, putative	0.0089	0.215	1
Onchocerca volvulus		0.0028	0.0608	0.0552
Echinococcus multilocularis	tyrosine kinase	0.0027	0.058	0.051
Leishmania major	extracellular receptor, putative	0.0027	0.058	0.2298
Brugia malayi	Receptor family ligand binding region containing protein	0.0027	0.058	0.0665
Echinococcus granulosus	Nitrilase and fragile histidine triad fusion	0.0008	0.0112	0.0038
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Schistosoma mansoni	tyrosine kinase	0.0027	0.058	0.058
Brugia malayi	metabotropic glutamate receptor type 2	0.014	0.3433	0.4719
Echinococcus multilocularis	nmda type glutamate receptor	0.0027	0.058	0.051
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0326	0.8145	0.8145
Echinococcus granulosus	glutamate receptor 2	0.0027	0.058	0.051
Schistosoma mansoni	hypothetical protein	0.0047	0.1075	0.1075
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0027	0.058	0.051
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0027	0.058	0.0538
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0118	0.0007
Schistosoma mansoni	metabotropic glutamate receptor	0.024	0.5974	0.5974
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0027	0.058	0.0538
Trypanosoma brucei	Bis(5'-adenosyl)-triphosphatase, putative	0.0089	0.215	1
Wolbachia endosymbiont of Brugia malayi	HIT family hydrolase	0.0008	0.0112	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.014	0.3433	0.3433
Chlamydia trachomatis	Hit family hydrolase	0.0008	0.0112	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0027	0.058	0.051
Brugia malayi	hypothetical protein	0.0027	0.058	0.0665
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1403	0.1403
Echinococcus granulosus	serine:threonine protein kinase KDX1	0.0008	0.0112	0.0038
Schistosoma mansoni	tyrosine kinase	0.0027	0.058	0.058
Entamoeba histolytica	hypothetical protein	0.0027	0.058	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0027	0.058	0.051
Echinococcus granulosus	cpg binding protein	0.003	0.0648	0.0578
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0073	0.1757	0.1888
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Trypanosoma cruzi	hypothetical protein, conserved	0.0089	0.215	1
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0047	0.1075	0.1008
Schistosoma mansoni	glutamate receptor NMDA	0.0027	0.058	0.058
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0353	0.8827	0.8818
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0027	0.058	0.051
Schistosoma mansoni	cpg binding protein	0.003	0.0648	0.0648
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0027	0.058	0.051
Echinococcus multilocularis	glutamate receptor 2	0.0027	0.058	0.051
Schistosoma mansoni	protein kinase	0.0027	0.058	0.058
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1757	0.1888
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1075	0.1106
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0027	0.058	0.051
Echinococcus multilocularis	Nitrilase and fragile histidine triad fusion	0.0008	0.0112	0.0038
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0608	0.0569
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0353	0.8827	0.8818
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Onchocerca volvulus	Poor gastrulation protein homolog	0.0047	0.1075	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0027	0.058	0.0538
Toxoplasma gondii	histidine triad domain-containing protein	0.0089	0.215	1
Brugia malayi	Receptor family ligand binding region containing protein	0.0073	0.1757	0.2338
Schistosoma mansoni	histidine triad (hit) protein	0.0008	0.0112	0.0112
Loa Loa (eye worm)	glutamate receptor	0.0113	0.2751	0.3029
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.026	0.6469	0.9031
Echinococcus multilocularis	glutamate receptor 2	0.0027	0.058	0.051
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Schistosoma mansoni	hypothetical protein	0.0399	1	1
Loa Loa (eye worm)	glutamate receptor	0.0287	0.7151	0.8077
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Trypanosoma cruzi	extracellular receptor, putative	0.0027	0.058	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0353	0.8827	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0608	0.0704
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0027	0.058	0.051
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0027	0.058	0.0538
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.1242	0.5546
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0027	0.058	0.0665
Giardia lamblia	HIT family protein	0.0008	0.0112	0.5
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0027	0.058	0.051
Plasmodium vivax	histidine triad protein, putative	0.0089	0.215	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0287	0.7151	1
Echinococcus multilocularis	serine:threonine protein kinase KDX1	0.0008	0.0112	0.0038
Leishmania major	hypothetical protein, conserved	0.0089	0.215	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0027	0.058	0.0538
Mycobacterium ulcerans	hypothetical protein	0.0089	0.215	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0115	0.0004
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0073	0.1757	0.1888
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.024	0.5974	0.5944
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0027	0.058	0.051
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0027	0.058	0.051
Toxoplasma gondii	diadenosine tetraphosphatase family protein	0.0089	0.215	1
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0027	0.058	0.051
Echinococcus granulosus	tyrosine kinase	0.0027	0.058	0.051
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0047	0.1075	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 9.5 uM	In vitro vasodilatory activity in isolated rat aorta	ChEMBL.	8164261
IC50 (functional)	> 1 uM	In vitro antiplatelet activity against arachidonic acid induced malondialdehyde production	ChEMBL.	8164261

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: CHEMBL279098

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 20119