TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.467 | Formula: C20H23NO3S
H donors: 1 H acceptors: 2 LogP: 4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1O)CN1CCCCC1)/C=C/C(=O)c1cccs1
InChi: 1S/C20H23NO3S/c1-24-18-10-8-15(7-9-17(22)19-6-5-13-25-19)16(20(18)23)14-21-11-3-2-4-12-21/h5-10,13,23H,2-4,11-12,14H2,1H3/b9-7+
InChiKey: YERXRSOYFALVTQ-VQHVLOKHSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0242	0.1446	0.1446
Entamoeba histolytica	protein kinase domain containing protein	0.0061	0.021	0.1437
Brugia malayi	Protein kinase domain containing protein	0.0252	0.1514	0.1487
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0038	0.0052	0.0062
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0055	0.0169	0.0138
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0242	0.1446	0.1732
Schistosoma mansoni	regulator of G protein signaling	0.0242	0.1446	0.1446
Schistosoma mansoni	protein kinase	0.0031	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0389	0.2446	0.2446
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0076	0.0076
Schistosoma mansoni	hypothetical protein	0.0221	0.1301	0.1301
Echinococcus granulosus	aurora kinase A	0.0061	0.021	0.0252
Echinococcus granulosus	exocyst complex component 2	0.0073	0.0292	0.035
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.1446	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0935	0.0935
Schistosoma mansoni	semaphorin 5-related	0.0168	0.0935	0.0935
Echinococcus granulosus	activin receptor type	0.0031	0.0003	0.0004
Schistosoma mansoni	protein kinase	0.0061	0.021	0.021
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1252	0.8345	0.8345
Echinococcus multilocularis	axis inhibition protein axin	0.0242	0.1446	0.1732
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Loa Loa (eye worm)	AUR protein kinase	0.0061	0.021	0.021
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.1446	1
Brugia malayi	regulator of G-protein signaling rgs-7	0.0242	0.1446	0.1418
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.1446	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0032
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0061	0.021	1
Loa Loa (eye worm)	sema domain-containing protein	0.0168	0.0935	0.0935
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.1446	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0032
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0061	0.021	0.1437
Brugia malayi	Sema domain containing protein	0.0168	0.0935	0.0906
Schistosoma mansoni	protein kinase	0.0031	0.0003	0.0003
Echinococcus granulosus	roundabout 2	0.0035	0.0032	0.0038
Loa Loa (eye worm)	sema domain-containing protein	0.0168	0.0935	0.0935
Schistosoma mansoni	axis inhibition protein axin	0.0242	0.1446	0.1446
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0031	0.0003	0.0004
Trichomonas vaginalis	AGC family protein kinase	0.0061	0.021	0.1246
Echinococcus granulosus	beta-adrenergic receptor kinase	0.1146	0.7617	0.9127
Entamoeba histolytica	hypothetical protein	0.0242	0.1446	1
Schistosoma mansoni	z-protein (S1r protein)	0.0242	0.1446	0.1446
Entamoeba histolytica	protein kinase domain containing protein	0.0098	0.0462	0.3179
Loa Loa (eye worm)	plexin A	0.0462	0.2947	0.2947
Brugia malayi	plexin A	0.0462	0.2947	0.2924
Schistosoma mansoni	axis inhibition protein axin	0.0242	0.1446	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1446	0.1446
Brugia malayi	DNA-binding protein LAG-1	0.0073	0.0292	0.0261
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0061	0.021	0.5
Toxoplasma gondii	aurora kinase	0.0061	0.021	1
Loa Loa (eye worm)	AUR protein kinase	0.0061	0.021	0.021
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0031	0.0003	0.0004
Schistosoma mansoni	regulator of G protein signaling	0.0242	0.1446	0.1446
Brugia malayi	IPT/TIG domain containing protein	0.0073	0.0292	0.0261
Trichomonas vaginalis	AGC family protein kinase	0.0061	0.021	0.1246
Echinococcus multilocularis	beta adrenergic receptor kinase	0.1146	0.7617	0.9127
Echinococcus multilocularis	regulator of G protein signaling 7	0.0242	0.1446	0.1732
Schistosoma mansoni	protein kinase	0.0031	0.0003	0.0003
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0242	0.1446	0.1418
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0292	0.1826
Schistosoma mansoni	hypothetical protein	0.0168	0.0935	0.0935
Loa Loa (eye worm)	hypothetical protein	0.02	0.1158	0.1158
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0242	0.1446	0.1732
Schistosoma mansoni	hypothetical protein	0.0073	0.0292	0.0292
Echinococcus multilocularis	exocyst complex component 2	0.0073	0.0292	0.035
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1446	0.1446
Onchocerca volvulus		0.0168	0.0935	0.3803
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0038	0.0052	0.0062
Echinococcus granulosus	regulator of G protein signaling 3	0.0242	0.1446	0.1732
Echinococcus multilocularis	plexin a4	0.0462	0.2947	0.3532
Echinococcus multilocularis	expressed protein	0.0242	0.1446	0.1732
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0935	0.0935
Echinococcus multilocularis	axis inhibition protein axin	0.0242	0.1446	0.1732
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0935	0.0935
Entamoeba histolytica	protein kinase, putative	0.0061	0.021	0.1437
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.1252	0.8345	1
Schistosoma mansoni	serine/threonine protein kinase	0.1146	0.7617	0.7617
Schistosoma mansoni	vesicular amine transporter	0.0033	0.0017	0.0017
Echinococcus granulosus	axis inhibition protein axin	0.0242	0.1446	0.1732
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0061	0.021	0.1437
Schistosoma mansoni	serine/threonine protein kinase	0.1495	1	1
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0292	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0292	0.0292
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.1146	0.7617	0.7617
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0038	0.0052	0.002
Entamoeba histolytica	cell surface protease gp63, putative	0.0073	0.0292	0.2004
Schistosoma mansoni	cell adhesion molecule	0.0035	0.0032	0.0032
Entamoeba histolytica	hypothetical protein	0.0073	0.0292	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0935	0.0935
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0292	0.1826
Entamoeba histolytica	hypothetical protein	0.0073	0.0292	0.2004
Trichomonas vaginalis	AGC family protein kinase	0.0061	0.021	0.1246
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.1446	1
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.1252	0.8345	0.8345
Brugia malayi	Plexin repeat family protein	0.0389	0.2446	0.2421
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0061	0.021	0.1437
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.1446	1
Brugia malayi	serine/threonine protein kinase 6	0.0061	0.021	0.0179
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.021	0.021
Loa Loa (eye worm)	AUR protein kinase	0.0061	0.021	0.021
Entamoeba histolytica	hypothetical protein	0.0073	0.0292	0.2004
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Echinococcus granulosus	Regulator of G protein signaling 20	0.0242	0.1446	0.1732
Entamoeba histolytica	protein kinase , putative	0.0061	0.021	0.1437
Echinococcus multilocularis	hypothetical protein	0.0168	0.0935	0.1121
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1446	0.1446
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0017	0.0017
Brugia malayi	hypothetical protein	0.0168	0.0935	0.0906
Entamoeba histolytica	tyrosin kinase, putative	0.0098	0.0462	0.3179
Loa Loa (eye worm)	PXA domain-containing protein	0.0242	0.1446	0.1446
Brugia malayi	regulator of G-protein signaling egl-10	0.0242	0.1446	0.1418
Echinococcus multilocularis	regulator of G protein signaling 3	0.0242	0.1446	0.1732
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0061	0.021	0.0252
Echinococcus multilocularis	roundabout 2	0.0035	0.0032	0.0038
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Echinococcus granulosus	axis inhibition protein axin	0.0242	0.1446	0.1732
Brugia malayi	serine/threonine-protein kinase 6	0.0061	0.021	0.0179
Entamoeba histolytica	protein kinase, putative	0.0061	0.021	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1446	0.1446
Echinococcus multilocularis	semaphorin 5B	0.0168	0.0935	0.1121
Brugia malayi	hypothetical protein	0.0168	0.0935	0.0906
Schistosoma mansoni	plexin	0.0221	0.1301	0.1301
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1252	0.8345	0.834
Echinococcus granulosus	semaphorin 1A	0.0168	0.0935	0.1121
Brugia malayi	PXA domain containing protein	0.0242	0.1446	0.1418
Entamoeba histolytica	hypothetical protein	0.0073	0.0292	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0935	0.0935
Trypanosoma cruzi	aurora B kinase, putative	0.0061	0.021	1
Brugia malayi	Sema domain containing protein	0.0168	0.0935	0.0906
Schistosoma mansoni	regulator of G protein signaling	0.0242	0.1446	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1446	0.1446
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0292	0.1826
Schistosoma mansoni	regulator of G protein signaling	0.0242	0.1446	0.1446
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Echinococcus multilocularis	regulator of G protein signaling	0.0242	0.1446	0.1732
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0076	0.0076
Echinococcus granulosus	expressed protein	0.0242	0.1446	0.1732
Echinococcus granulosus	transcription factor collier	0.0073	0.0292	0.035
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0242	0.1446	0.1446
Echinococcus granulosus	twitchin	0.0037	0.0043	0.0051
Brugia malayi	Probable exocyst complex component Sec5	0.0073	0.0292	0.0261
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.1252	0.8345	1
Schistosoma mansoni	serine/threonine protein kinase	0.1146	0.7617	0.7617
Echinococcus multilocularis	regulator of G protein signaling 7	0.0242	0.1446	0.1732
Echinococcus granulosus	regulator of G protein signaling 7	0.0242	0.1446	0.1732
Entamoeba histolytica	hypothetical protein	0.0242	0.1446	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1495	1	1
Echinococcus multilocularis	aurora kinase A	0.0061	0.021	0.0252
Brugia malayi	hypothetical protein	0.0242	0.1446	0.1418
Brugia malayi	hypothetical protein	0.0242	0.1446	0.1418
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0904	0.5962	0.7144
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0292	0.0292
Schistosoma mansoni	hypothetical protein	0.0073	0.0292	0.0292
Schistosoma mansoni	fibrocystin l	0.0073	0.0292	0.0292
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0031	0.0003	0.0004
Loa Loa (eye worm)	TK/ALK protein kinase	0.0252	0.1514	0.1514
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0242	0.1446	0.1418
Echinococcus granulosus	regulator of G protein signaling 3	0.0242	0.1446	0.1732
Echinococcus granulosus	plexin a4	0.0462	0.2947	0.3532
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.0073	0.0292	0.1826
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0242	0.1446	1
Trypanosoma brucei	aurora B kinase	0.0061	0.021	1
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0242	0.1446	0.1446
Echinococcus multilocularis	regulator of G protein signaling 3	0.0242	0.1446	0.1732
Schistosoma mansoni	plexin	0.0389	0.2446	0.2446
Schistosoma mansoni	hypothetical protein	0.0168	0.0935	0.0935
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0904	0.5962	0.7144
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0055	0.0169	0.0169
Echinococcus multilocularis	activin receptor type	0.0031	0.0003	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0935	0.0935
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1301	0.1301
Schistosoma mansoni	regulator of G protein signaling	0.0242	0.1446	0.1446
Schistosoma mansoni	nephrin	0.0035	0.0032	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0292	0.0292
Trichomonas vaginalis	AGC family protein kinase	0.0061	0.021	0.1246
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0292	0.1826
Brugia malayi	A-kinase anchor protein 10, precursor	0.0242	0.1446	0.1418
Loa Loa (eye worm)	RGS-3 protein	0.0242	0.1446	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0242	0.1446	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0292	0.0292
Echinococcus granulosus	regulator of G protein signaling 7	0.0242	0.1446	0.1732
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0061	0.021	0.0252
Echinococcus multilocularis	transcription factor collier	0.0073	0.0292	0.035
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0242	0.1446	0.1446
Leishmania major	protein kinase, putative	0.0061	0.021	1
Giardia lamblia	Aurora kinase	0.0061	0.021	0.5
Brugia malayi	PXA domain containing protein	0.0242	0.1446	0.1418
Entamoeba histolytica	hypothetical protein	0.0242	0.1446	1
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0242	0.1446	0.1732
Onchocerca volvulus		0.0389	0.2446	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0038	0.0052	0.0052
Brugia malayi	serine/threonine kinase 12	0.0061	0.021	0.0179
Echinococcus granulosus	semaphorin 5B	0.0168	0.0935	0.1121

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.11 ug ml-1	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 2.02 ug ml-1	Cytotoxicity against human PC3 cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 2.09 ug ml-1	Cytotoxicity against vinblastine-resistant human KB cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 2.93 ug ml-1	Cytotoxicity against human KB cells after 3 days by SRB assay	ChEMBL.	18602831

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: CHEMBL476129

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 980811