TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.452 | Formula: C20H21NOS
H donors: 1 H acceptors: 2 LogP: 4.78 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1cccc(c1)c1csc(n1)C(c1ccccc1)(O)C)C
InChi: 1S/C20H21NOS/c1-14(2)15-8-7-9-16(12-15)18-13-23-19(21-18)20(3,22)17-10-5-4-6-11-17/h4-14,22H,1-3H3
InChiKey: ANQFHOFIMQNVBB-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0653	0.0653
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.009	0.1183	0.5
Plasmodium falciparum	aldo-keto reductase, putative	0.009	0.1183	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.031	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.031	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.031	1	1
Loa Loa (eye worm)	oxidoreductase	0.031	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.009	0.1183	0.5
Onchocerca volvulus		0.031	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.009	0.1183	0.1183
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.031	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.009	0.1183	0.0567
Leishmania major	prostaglandin f synthase, putative	0.031	1	1
Echinococcus multilocularis	aldo keto reductase	0.031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Plasmodium vivax	aldehyde reductase, putative	0.009	0.1183	0.5
Schistosoma mansoni	aldo-keto reductase	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.022	0.6405	0.5922
Trypanosoma cruzi	aldo-keto reductase	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Onchocerca volvulus		0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Echinococcus granulosus	aldo keto reductase	0.031	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.009	0.1183	0.1183
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Loa Loa (eye worm)	oxidoreductase	0.031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Schistosoma mansoni	potassium channel beta	0.009	0.1183	0.0567
Brugia malayi	NADH-dependent xylose reductase	0.009	0.1183	0.1183
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Echinococcus granulosus	hypothetical protein	0.031	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0653	0.0653
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Loa Loa (eye worm)	oxidoreductase	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Mycobacterium ulcerans	oxidoreductase	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Onchocerca volvulus		0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.031	1	1
Loa Loa (eye worm)	oxidoreductase	0.031	1	1
Onchocerca volvulus		0.031	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0653	0.0653
Echinococcus multilocularis	aldo keto reductase	0.031	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.009	0.1183	0.0567
Echinococcus granulosus	aldo keto reductase	0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Entamoeba histolytica	aldose reductase, putative	0.031	1	1
Giardia lamblia	Aldose reductase	0.031	1	0.5
Trypanosoma brucei	prostaglandin f synthase	0.031	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.031	1	1
Loa Loa (eye worm)	hypothetical protein	0.031	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.031	1	1
Echinococcus granulosus	aldo keto reductase	0.031	1	1
Entamoeba histolytica	aldose reductase, putative	0.031	1	1
Echinococcus multilocularis	aldo keto reductase	0.031	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.031	1	1
Echinococcus granulosus	aldehyde reductase	0.022	0.6405	0.6154
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Giardia lamblia	Aldose reductase	0.031	1	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.031	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.009	0.1183	0.0567
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.031	1	1
Entamoeba histolytica	aldose reductase, putative	0.031	1	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0653	0.0653
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1
Loa Loa (eye worm)	oxidoreductase	0.031	1	1
Echinococcus multilocularis	aldehyde reductase	0.022	0.6405	0.6154
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.031	1	1
Onchocerca volvulus		0.031	1	1
Schistosoma mansoni	aldo-keto reductase	0.031	1	1
Brugia malayi	RNA binding protein	0.0076	0.0653	0.0653
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.031	1	1
Leishmania major	aldo-keto reductase-like protein	0.031	1	1
Echinococcus multilocularis	aldo keto reductase	0.031	1	1
Toxoplasma gondii	aldose reductase, putative	0.031	1	1
Schistosoma mansoni	pol-related	0.031	1	1
Brugia malayi	TAR-binding protein	0.0076	0.0653	0.0653
Onchocerca volvulus		0.031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.031	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1882788

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 1552580