TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.46 | Formula: C21H20N2O3S
H donors: 2 H acceptors: 0 LogP: 4.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)Sc1c([nH]c2c1cccc2)c1ccc[nH]1
InChi: 1S/C21H20N2O3S/c1-24-17-11-13(12-18(25-2)20(17)26-3)27-21-14-7-4-5-8-15(14)23-19(21)16-9-6-10-22-16/h4-12,22-23H,1-3H3
InChiKey: QMURBBRCOHAOHC-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
Echinococcus multilocularis	sphingosine kinase 1	0.1663	1	1
Plasmodium vivax	diacylglycerol kinase, putative	0.0065	0.0214	1
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0065	0.0214	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0214	0.0214
Leishmania major	diacylglycerol kinase-like protein	0.0065	0.0214	1
Echinococcus granulosus	ceramide kinase	0.0065	0.0214	0.0214
Giardia lamblia	Beta tubulin	0.003	0	0.5
Trypanosoma cruzi	Diacylglycerol kinase catalytic domain containing protein, putative	0.0065	0.0214	1
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0065	0.0214	1
Leishmania major	hypothetical protein, conserved	0.0065	0.0214	1
Echinococcus multilocularis	Diacylglycerol kinase zeta	0.0065	0.0214	0.0214
Trichomonas vaginalis	sphingosine kinase, putative	0.0065	0.0214	1
Trichomonas vaginalis	sphingosine kinase, putative	0.0065	0.0214	1
Leishmania major	hypothetical protein, conserved	0.0065	0.0214	1
Loa Loa (eye worm)	ceramide kinase	0.0065	0.0214	0.0214
Giardia lamblia	Beta tubulin	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.1663	1	1
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0065	0.0214	1
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0065	0.0214	1
Echinococcus granulosus	Diacylglycerol kinase theta	0.0065	0.0214	0.0214
Entamoeba histolytica	diacylglycerol kinase, putative	0.0065	0.0214	0.0214
Onchocerca volvulus	Ceramide kinase 1 homolog	0.0065	0.0214	0.5
Brugia malayi	diacylglycerol kinase	0.0065	0.0214	1
Trypanosoma cruzi	diacylglycerol kinase, putative	0.0065	0.0214	1
Brugia malayi	Ceramide kinase	0.0065	0.0214	1
Giardia lamblia	Beta tubulin	0.003	0	0.5
Echinococcus granulosus	Diacylglycerol kinase zeta	0.0065	0.0214	0.0214
Loa Loa (eye worm)	eye-specific diacylglycerol kinase	0.0065	0.0214	0.0214
Entamoeba histolytica	diacylglycerol kinase, putative	0.0065	0.0214	0.0214
Entamoeba histolytica	hypothetical protein, conserved	0.1663	1	1
Schistosoma mansoni	diacylglycerol kinase zeta iota	0.0065	0.0214	0.0214
Mycobacterium tuberculosis	Conserved protein	0.1663	1	1
Echinococcus granulosus	acylglycerol kinase mitochondrial	0.0065	0.0214	0.0214
Brugia malayi	Diacylglycerol kinase protein 2	0.0065	0.0214	1
Trypanosoma cruzi	Sphingosine kinase	0.0065	0.0214	1
Mycobacterium ulcerans	hypothetical protein	0.1663	1	1
Trypanosoma brucei	diacylglycerol kinase, putative	0.0065	0.0214	1
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0065	0.0214	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0065	0.0214	0.0214
Schistosoma mansoni	sphingoid long chain base kinase	0.1663	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0214	0.0214
Plasmodium vivax	diacylglycerol kinase, putative	0.0065	0.0214	1
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0065	0.0214	1
Leishmania major	diacylglycerol kinase, putative	0.0065	0.0214	1
Trypanosoma brucei	hypothetical protein, conserved	0.0065	0.0214	1
Leishmania major	sphingosine kinase A, B, putative	0.0065	0.0214	1
Onchocerca volvulus		0.0065	0.0214	0.5
Plasmodium falciparum	diacylglycerol kinase, putative	0.0065	0.0214	1
Plasmodium falciparum	diacylglycerol kinase, putative	0.0065	0.0214	1
Toxoplasma gondii	diacylglycerol kinase, putative	0.0065	0.0214	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0065	0.0214	0.0214
Echinococcus multilocularis	acylglycerol kinase, mitochondrial	0.0065	0.0214	0.0214
Trichomonas vaginalis	bmru protein, putative	0.0065	0.0214	1
Trichomonas vaginalis	bmru protein, putative	0.0065	0.0214	1
Brugia malayi	Eye-specific diacylglycerol kinase	0.0065	0.0214	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0065	0.0214	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0065	0.0214	0.0214
Brugia malayi	diacylglycerol kinase	0.0065	0.0214	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0214	0.0214
Trypanosoma cruzi	Sphingosine kinase	0.0065	0.0214	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0065	0.0214	0.0214
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0065	0.0214	1
Schistosoma mansoni	sphingosine kinase A B	0.1663	1	1
Trypanosoma brucei	Diacylglycerol kinase catalytic domain containing protein, putative	0.0065	0.0214	1
Echinococcus multilocularis	ceramide kinase	0.0065	0.0214	0.0214
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0065	0.0214	1
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0065	0.0214	0.0214
Loa Loa (eye worm)	diacylglycerol kinase 2	0.0065	0.0214	0.0214
Trypanosoma brucei	Sphingosine kinase	0.0065	0.0214	1
Trichomonas vaginalis	conserved hypothetical protein	0.0065	0.0214	1
Trypanosoma cruzi	diacylglycerol kinase-like protein, putative	0.0065	0.0214	1
Schistosoma mansoni	hypothetical protein	0.0065	0.0214	0.0214
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0065	0.0214	0.0214
Brugia malayi	hypothetical protein	0.0065	0.0214	1
Trichomonas vaginalis	diacylglycerol kinase, epsilon, putative	0.0065	0.0214	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 70 %	Cell cycle arrest in human HeLa cells assessed as accumulation at G2/M phase at 100 nM after 24 hrs by propidium iodide staining based flow cytometry analysis (Rvb = 0.10 %)	ChEMBL.	22044164
IC50 (functional)	= 18 nM	Growth inhibition of human MCF7 cells after 96 hrs	ChEMBL.	22044164

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22044164

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: CHEMBL1940254

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1589403