TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 349.449 | Formula: C20H19N3OS
H donors: 0 H acceptors: 1 LogP: 4.04 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CSC(=N1)N1N=C(CC1c1ccccc1)c1ccc(c(c1)C)C
InChi: 1S/C20H19N3OS/c1-13-8-9-16(10-14(13)2)17-11-18(15-6-4-3-5-7-15)23(22-17)20-21-19(24)12-25-20/h3-10,18H,11-12H2,1-2H3
InChiKey: LRGKBNQGXSOHEP-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	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	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
Echinococcus granulosus	titin	0.0113	0.0133	0.0133
Echinococcus multilocularis	neuroglian	0.0109	0.0124	0.0124
Echinococcus granulosus	nephrin	0.0109	0.0124	0.0124
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0109	0.0124	0.0124
Brugia malayi	Animal haem peroxidase family protein	0.0081	0.0054	0.4019
Echinococcus multilocularis	roundabout 2	0.0109	0.0124	0.0124
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0109	0.0124	0.0124
Onchocerca volvulus		0.0113	0.0133	1
Echinococcus granulosus	roundabout 2	0.0109	0.0124	0.0124
Schistosoma mansoni	nephrin	0.0109	0.0124	0.928
Leishmania major	hypothetical protein, conserved	0.006	0	0.5
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.006	0	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0081	0.0054	0.4019
Echinococcus granulosus	peroxidasin	0.0081	0.0054	0.0054
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Trypanosoma cruzi	hypothetical protein, conserved	0.006	0	0.5
Schistosoma mansoni	hypothetical protein	0.0109	0.0124	0.928
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0124	0.928
Loa Loa (eye worm)	projectin	0.0109	0.0124	0.928
Onchocerca volvulus		0.0109	0.0124	0.928
Echinococcus granulosus	titin	0.0113	0.0133	0.0133
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0109	0.0124	0.928
Echinococcus granulosus	neuroglian	0.0109	0.0124	0.0124
Schistosoma mansoni	titin	0.0109	0.0124	0.928
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Schistosoma mansoni	nephrin	0.0109	0.0124	0.928
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Schistosoma mansoni	cell adhesion molecule	0.0109	0.0124	0.928
Schistosoma mansoni	hemicentin	0.0109	0.0124	0.928
Echinococcus multilocularis	peroxidasin	0.0081	0.0054	0.0054
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0109	0.0124	0.928
Echinococcus multilocularis	transfer RNA-Phe	0.0109	0.0124	0.0124
Loa Loa (eye worm)	CAMK protein kinase	0.0113	0.0133	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0109	0.0124	0.0124
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0109	0.0124	0.928
Loa Loa (eye worm)	animal heme peroxidase	0.0081	0.0054	0.4019
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0109	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0054	0.4019
Schistosoma mansoni	serine/threonine protein kinase	0.0113	0.0133	1
Echinococcus multilocularis	myosin light chain kinase, smooth muscle	0.4045	1	1
Schistosoma mansoni	cell adhesion molecule	0.0109	0.0124	0.928
Echinococcus granulosus	serine:threonine protein kinase	0.4045	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0113	0.0133	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0124	0.928
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0109	0.0124	0.928
Onchocerca volvulus		0.0109	0.0124	0.928
Echinococcus multilocularis	roundabout 2	0.0109	0.0124	0.0124
Brugia malayi	Peroxidasin	0.0081	0.0054	0.4019
Schistosoma mansoni	cell adhesion molecule	0.0109	0.0124	0.928
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0109	0.0124	0.0124
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Echinococcus granulosus	contactin	0.0109	0.0124	0.0124
Echinococcus granulosus	roundabout 2	0.0109	0.0124	0.0124
Brugia malayi	protein unc-22	0.0113	0.0133	1
Echinococcus multilocularis	serine:threonine protein kinase	0.4045	1	1
Schistosoma mansoni	titin	0.0113	0.0133	1
Echinococcus multilocularis	titin	0.0113	0.0133	0.0133
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0113	0.0133	1
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.006	0	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Echinococcus granulosus	roundabout 2	0.0109	0.0124	0.0124
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Onchocerca volvulus	Peroxidasin homolog	0.0081	0.0054	0.4019
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.006	0	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0109	0.0124	0.928
Schistosoma mansoni	cell adhesion molecule	0.0109	0.0124	0.928
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0109	0.0124	0.928
Schistosoma mansoni	myosin-binding protein-related	0.0109	0.0124	0.928
Echinococcus multilocularis	roundabout 2	0.0109	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0124	0.928
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0113	0.0133	1
Schistosoma mansoni	neuroglian	0.0109	0.0124	0.928
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0109	0.0124	0.0124

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 450 uM	Cytotoxicity against LPS-activated mouse RAW264.7 cells after 24 hrs by MTT method	ChEMBL.	23062711
IC50 (binding)	= 0.5 uM	Inhibition of COX-2 by chemiluminescent assay	ChEMBL.	23062711
IC50 (binding)	= 42.4 uM	Inhibition of COX-1 by chemiluminescent assay	ChEMBL.	23062711

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: CHEMBL2159921

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 1721769