TDR Targets

Basic information

Technical information

TDR Targets ID: 1459142
Name: 2-ethoxy-4-(1-pyrrolidinylcarbonothioyl)pheny l (4-fluorophenyl)acetate
MW: 387.468 | Formula: C21H22FNO3S
H donors: 0 H acceptors: 1 LogP: 4.25 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(ccc1OC(=O)Cc1ccc(cc1)F)C(=S)N1CCCC1
InChi: 1S/C21H22FNO3S/c1-2-25-19-14-16(21(27)23-11-3-4-12-23)7-10-18(19)26-20(24)13-15-5-8-17(22)9-6-15/h5-10,14H,2-4,11-13H2,1H3
InChiKey: ATMOOYVTESBYOC-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

MLS000677533
SMR000271695
ZINC01152862

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	TAR DNA-binding protein 43, putative	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
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	RNA 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
Schistosoma mansoni	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 japonicum	TAR DNA-binding protein 43, putative	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
Loa Loa (eye worm)	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 mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	RNA binding protein	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
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0362	0.0911
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3582	0.3582
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0144	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0362	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0074	0.0098
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0288	0.0703
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0362	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0362	0.0362
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0362	0.0324
Schistosoma mansoni	coup transcription factor	0.0012	0.0362	0.0362
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3582	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0362	0.0324
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3582	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0362	0.0911
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0074	0.0074
Brugia malayi	nuclear receptor RXR	0.0006	0.0074	0.0098
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0362	0.2229
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0362	0.0362
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0362	0.0911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0362	0.0911
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0182	0.0144
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0362	0.0911
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0362	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0144	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0182	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0074	0.0098
Brugia malayi	hypothetical protein	0.0006	0.0074	0.0098
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0362	0.0911
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0281	0.0684
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0362	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0362	0.0362
Schistosoma mansoni	nuclear receptor	0.0006	0.0039	0.0039
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0074	0.0098
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0288	0.025
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3582	0.3557
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0074	0.0098
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.3435	0.3435
Brugia malayi	ecdysteroid receptor	0.0012	0.0362	0.0911
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0362	0.0911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0362	0.0911
Echinococcus granulosus	cpg binding protein	0.0037	0.1587	0.1554
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3582	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0362	0.0911
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0362	0.0362
Echinococcus multilocularis	cpg binding protein	0.0037	0.1587	0.1554
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0144	0.5
Brugia malayi	nuclear hormone receptor	0.0012	0.0362	0.0911
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0182	0.0144
Brugia malayi	TAR-binding protein	0.0076	0.3582	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0074	0.0074
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0362	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0362	0.0911
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3582	0.3582
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.1488	0.4089
Schistosoma mansoni	cpg binding protein	0.0035	0.1488	0.1488
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0362	0.0324
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0144	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0362	0.0324
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0144	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0144	0.5
Schistosoma mansoni	zinc finger protein	0.0006	0.0039	0.0039
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0006	0.0039	0.0039
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0074	0.0035
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0006	0.0039	0.0039
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0362	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0362	0.0911
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0362	0.0911
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0362	0.0362
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0288	0.025
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0362	0.0324
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0362	0.2229
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0362	0.0911
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Brugia malayi	hypothetical protein	0.0006	0.0074	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0074	0.0098
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0144	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.1587	0.1587
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0362	0.0324
Trichomonas vaginalis	helicase, putative	0.0008	0.0144	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0144	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0006	0.0039	0.0039
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0362	0.0324
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0362	0.0324
Schistosoma mansoni	cpg binding protein	0.0037	0.1587	0.1587
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0362	0.0362
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0362	0.0362
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0362	0.0324
Onchocerca volvulus		0.0035	0.1488	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.1488	0.4089
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0182	0.0182
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0362	0.0911
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0362	0.2229
Brugia malayi	RNA binding protein	0.0076	0.3582	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3582	1
Brugia malayi	steroid hormone receptor	0.0012	0.0362	0.0911
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3582	0.3557
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0362	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0074	0.0098
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0362	0.0324
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0362	0.0911
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0362	0.0324
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3582	0.3582
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0362	0.0362
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0182	0.0144
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0362	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0362	0.0911
Schistosoma mansoni	nuclear receptor	0.0006	0.0039	0.0039
Echinococcus multilocularis	geminin	0.0205	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3582	0.3582
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0362	0.0911
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.3042	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0362	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0074	0.0098
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0362	0.0324
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3582	0.3582
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0362	0.0362
Schistosoma mansoni	nuclear hormone receptor	0.0006	0.0039	0.0039
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0362	0.0324
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0362	0.0324
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0362	0.0362
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0362	0.0362
Onchocerca volvulus		0.0012	0.0362	0.2229
Schistosoma mansoni	nuclear receptor nhr-48	0.0006	0.0039	0.0039
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0074	0.0035
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0144	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0074	0.0098

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (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: CHEMBL1610974

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 1459142