TDR Targets

Basic information

Technical information

TDR Targets ID: 1272924
Name: [1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5 -dichloro-1,2-thiazole-3-carboxylate
MW: 341.211 | Formula: C11H14Cl2N2O4S
H donors: 1 H acceptors: 3 LogP: 2.89 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCC(C(=O)NCCOC)OC(=O)c1nsc(c1Cl)Cl
InChi: 1S/C11H14Cl2N2O4S/c1-3-6(10(16)14-4-5-18-2)19-11(17)8-7(12)9(13)20-15-8/h6H,3-5H2,1-2H3,(H,14,16)
InChiKey: DFTWKVXYZJNVSG-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

1-(2-methoxyethylcarbamoyl)propyl 4,5-dichloroisothiazole-3-carboxylate
4,5-dichloro-3-isothiazolecarboxylic acid 1-[(2-methoxyethylamino)-oxomethyl]propyl ester
4,5-dichloroisothiazole-3-carboxylic acid 1-(2-methoxyethylcarbamoyl)propyl ester
[1-(2-methoxyethylamino)-1-oxo-butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
ASN 06396815
MLS000856059
SMR000286504

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	EYA transcriptional coactivator and phosphatase 2	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma mansoni	eyes absent homolog	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_129664	All targets in OG5_129664
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Brugia malayi	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664

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
Echinococcus granulosus	para nitrobenzyl esterase	0.0262	0.1578	0.1578
Mycobacterium ulcerans	carboxylesterase, LipT	0.0262	0.1578	0.5
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0043	0.0043
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0336	0.0336
Onchocerca volvulus		0.0262	0.1578	0.5
Echinococcus multilocularis	zinc finger protein	0.0024	0.002	0.002
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0262	0.1578	0.1578
Onchocerca volvulus		0.0262	0.1578	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0262	0.1578	0.1578
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0226	0.0226
Brugia malayi	Carboxylesterase family protein	0.0262	0.1578	0.1525
Loa Loa (eye worm)	hypothetical protein	0.0106	0.056	0.056
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1553	1	1
Schistosoma mansoni	zinc finger protein	0.0024	0.002	0.002
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0262	0.1578	0.5
Brugia malayi	Carboxylesterase family protein	0.0262	0.1578	0.1525
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.0226
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0028	0.0028
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0262	0.1578	0.1578
Brugia malayi	Carboxylesterase family protein	0.0262	0.1578	0.1525
Loa Loa (eye worm)	acetylcholinesterase 1	0.1553	1	1
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0262	0.1578	0.1578
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.0226
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0226	0.0226
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0226	0.0226
Echinococcus granulosus	acetylcholinesterase	0.1553	1	1
Echinococcus granulosus	neuroligin	0.0262	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Brugia malayi	Bromodomain containing protein	0.0091	0.0457	0.0397
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0226	0.0226
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0262	0.1578	0.1578
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0187	0.0187
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0262	0.1578	0.1578
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0043	0.0043
Onchocerca volvulus		0.0262	0.1578	0.5
Schistosoma mansoni	hypothetical protein	0.0025	0.0028	0.0028
Onchocerca volvulus		0.0262	0.1578	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0168	0.0168
Brugia malayi	Bromodomain containing protein	0.0046	0.0167	0.0106
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0149	0.0149
Loa Loa (eye worm)	hypothetical protein	0.1553	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0262	0.1578	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0149	0.0149
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0364	0.0364
Brugia malayi	Carboxylesterase family protein	0.1553	1	1
Loa Loa (eye worm)	carboxylesterase	0.0262	0.1578	0.1578
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0262	0.1578	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0226	0.0165
Echinococcus multilocularis	neuroligin	0.0262	0.1578	0.1578
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0336	0.0336
Loa Loa (eye worm)	carboxylesterase	0.1553	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0202	0.0202
Echinococcus multilocularis	para nitrobenzyl esterase	0.0262	0.1578	0.1578
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0005	0.0005
Echinococcus multilocularis	carboxylesterase 5A	0.1553	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0262	0.1578	0.1578
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0262	0.1578	0.5
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Brugia malayi	hypothetical protein	0.0262	0.1578	0.1525
Echinococcus granulosus	acetylcholinesterase	0.1553	1	1
Onchocerca volvulus		0.0262	0.1578	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0262	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Trichomonas vaginalis	spcc417.12 protein, putative	0.0262	0.1578	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.056	0.056
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0043	0.0043
Schistosoma mansoni	eyes absent homolog	0.0106	0.056	0.056
Echinococcus granulosus	zinc finger protein	0.0024	0.002	0.002
Schistosoma mansoni	gliotactin	0.0262	0.1578	0.1578
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0262	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0423	0.0423
Loa Loa (eye worm)	carboxylesterase	0.0262	0.1578	0.1578
Brugia malayi	Carboxylesterase family protein	0.0262	0.1578	0.1525
Schistosoma mansoni	acetylcholinesterase	0.0262	0.1578	0.1578
Loa Loa (eye worm)	hypothetical protein	0.0262	0.1578	0.1578
Echinococcus multilocularis	acetylcholinesterase	0.1553	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0226	0.0226
Brugia malayi	hypothetical protein	0.0106	0.056	0.0501
Loa Loa (eye worm)	hypothetical protein	0.1553	1	1
Echinococcus multilocularis	acetylcholinesterase	0.1553	1	1
Echinococcus granulosus	carboxylesterase 5A	0.1553	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	18.526 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	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: CHEMBL1387168

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1272924