TDR Targets

Basic information

Technical information

TDR Targets ID: 1570027
Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ox oethyl] 2-(2,6-dichlorophenyl)acetate
MW: 394.27 | Formula: C15H17Cl2NO5S
H donors: 0 H acceptors: 4 LogP: 2.07 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N(C1CCS(=O)(=O)C1)C
InChi: 1S/C15H17Cl2NO5S/c1-18(10-5-6-24(21,22)9-10)14(19)8-23-15(20)7-11-12(16)3-2-4-13(11)17/h2-4,10H,5-9H2,1H3
InChiKey: HJSHRMSOXHJEOK-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

[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl] 2-(2,6-dichlorophenyl)acetate
2-(2,6-dichlorophenyl)acetic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester
2-(2,6-dichlorophenyl)acetic acid [2-[(1,1-diketothiolan-3-yl)-methyl-amino]-2-keto-ethyl] ester
[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl] 2-(2,6-dichlorophenyl)ethanoate
T5586114

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0045	0.1948	1
Onchocerca volvulus		0.0015	0.0213	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Schistosoma mansoni	BC026374 protein (S09 family)	0.0015	0.0213	0.0263
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0013	0.0141	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1855	0.5341
Echinococcus multilocularis	dna polymerase kappa	0.0044	0.1855	0.2296
Loa Loa (eye worm)	carboxylesterase	0.0015	0.0213	0.0263
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0015	0.0213	0.0078
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0015	0.0213	0.0263
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0015	0.0262	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0141	0.0175
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0013	0.0141	0.0436
Leishmania major	DNA polymerase eta, putative	0.0015	0.0262	0.0375
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0015	0.0262	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Trypanosoma brucei	DNA polymerase IV, putative	0.0037	0.146	0.3879
Schistosoma mansoni	acetylcholinesterase	0.0015	0.0213	0.0263
Trichomonas vaginalis	DNA polymerase eta, putative	0.0044	0.1855	0.9462
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.335	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0015	0.0213	0.0271
Echinococcus multilocularis	acetylcholinesterase	0.0086	0.4237	0.5244
Onchocerca volvulus		0.0015	0.0213	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0013	0.0141	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.1257	0.3223
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0015	0.0262	0.0132
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.1855	0.516
Brugia malayi	polk-prov protein	0.0033	0.1257	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0262	0.0324
Brugia malayi	hypothetical protein	0.0015	0.0213	0.0263
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0015	0.0213	0.0078
Brugia malayi	Carboxylesterase family protein	0.0015	0.0213	0.0263
Trypanosoma brucei	DNA polymerase IV, putative	0.0044	0.1855	0.516
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0155	0.808	1
Echinococcus multilocularis	carboxylesterase 5A	0.0086	0.4237	0.5244
Schistosoma mansoni	amine oxidase	0.0013	0.0141	0.0175
Echinococcus granulosus	acetylcholinesterase	0.0086	0.4237	0.5407
Echinococcus multilocularis	para nitrobenzyl esterase	0.0015	0.0213	0.0263
Mycobacterium ulcerans	carboxylesterase, LipT	0.0015	0.0213	0.0072
Loa Loa (eye worm)	carboxylesterase	0.0015	0.0213	0.0263
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.007	0.335	0.4146
Loa Loa (eye worm)	hypothetical protein	0.0086	0.4237	0.5244
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0388	0.0408
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0657	0.1607
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.1736	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.007	0.335	0.4146
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.007	0.335	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0015	0.0213	0.0263
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1855	0.5341
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0141	0.0175
Echinococcus multilocularis	neuroligin	0.0015	0.0213	0.0263
Echinococcus granulosus	carboxylesterase 5A	0.0086	0.4237	0.5407
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0141	0.0175
Echinococcus multilocularis		0.0013	0.0141	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1257	0.1556
Echinococcus granulosus	dna polymerase kappa	0.0044	0.1855	0.2367
Brugia malayi	Carboxylesterase family protein	0.0015	0.0213	0.0263
Onchocerca volvulus		0.0015	0.0213	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.4237	0.5244
Echinococcus granulosus	histone acetyltransferase KAT2B	0.015	0.7836	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.335	1
Mycobacterium ulcerans	DNA polymerase IV	0.0044	0.1855	0.1738
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0013	0.0141	0.0175
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Trypanosoma cruzi	DNA polymerase eta, putative	0.0015	0.0262	0.0375
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0176	0.9253	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.1736	1
Schistosoma mansoni	DNA polymerase eta	0.0015	0.0262	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0141	0.0175
Toxoplasma gondii	histone lysine-specific demethylase	0.0013	0.0141	0.0436
Schistosoma mansoni	gliotactin	0.0015	0.0213	0.0263
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Brugia malayi	Carboxylesterase family protein	0.0015	0.0213	0.0263
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Brugia malayi	Carboxylesterase family protein	0.0086	0.4237	0.5244
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0189	1	1
Echinococcus granulosus	dna polymerase eta	0.0015	0.0262	0.0334
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0015	0.0262	0.0324
Echinococcus granulosus	acetylcholinesterase	0.0086	0.4237	0.5407
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0045	0.1948	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0013	0.0141	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0015	0.0213	0.0263
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0013	0.0141	0.0175
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0015	0.0213	0.0263
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0015	0.0262	0.0324
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0657	0.0566
Echinococcus granulosus	transcription factor Dp 1	0.0041	0.1684	0.2149
Trypanosoma brucei	unspecified product	0.0037	0.146	0.3879
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0013	0.0141	0.018
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0013	0.0141	0.0175
Brugia malayi	hypothetical protein	0.0013	0.0141	0.0175
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.007	0.335	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0015	0.0213	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0657	0.128
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0045	0.1948	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0015	0.0213	0.0271
Brugia malayi	Carboxylesterase family protein	0.0086	0.4237	0.5244
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0044	0.1855	0.9462
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0013	0.0141	0.018
Loa Loa (eye worm)	acetyltransferase	0.0155	0.808	1
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0657	0.1607
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.1257	0.3223
Mycobacterium ulcerans	DNA polymerase IV	0.0044	0.1855	0.1738
Echinococcus granulosus	BC026374 protein S09 family	0.0015	0.0213	0.0271
Onchocerca volvulus		0.0015	0.0213	1
Brugia malayi	Carboxylesterase family protein	0.0015	0.0213	0.0263
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0015	0.0213	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0086	0.4237	0.5244
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1855	0.516
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.1948	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0155	0.808	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0086	0.4237	0.5244
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.1948	0.2487
Brugia malayi	SWIRM domain containing protein	0.0013	0.0141	0.0175
Echinococcus granulosus	neuroligin	0.0015	0.0213	0.0271
Onchocerca volvulus		0.0013	0.0141	0.6646
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0141	0.0175
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.007	0.335	0.4146
Brugia malayi	ImpB/MucB/SamB family protein	0.0015	0.0262	0.0324
Echinococcus multilocularis	transcription factor Dp 1	0.0041	0.1684	0.2084
Brugia malayi	ImpB/MucB/SamB family protein	0.0015	0.0262	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.1736	0.4773
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0015	0.0262	0.0334
Onchocerca volvulus		0.0015	0.0213	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0015	0.0213	0.0078
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0045	0.1948	1
Schistosoma mansoni	amine oxidase	0.0013	0.0141	0.0175
Loa Loa (eye worm)	carboxylesterase	0.0086	0.4237	0.5244
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.007	0.335	0.4146
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0388	0.0408
Echinococcus multilocularis	dna polymerase eta	0.0015	0.0262	0.0324
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.007	0.335	0.4275
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.335	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1855	0.5341
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0044	0.1855	0.5341
Brugia malayi	amine oxidase, flavin-containing family protein	0.0013	0.0141	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0213	0.0263
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0155	0.808	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0018	0.0388	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0141	0.0175
Echinococcus multilocularis	acetylcholinesterase	0.0086	0.4237	0.5244

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1894840

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 1570027