TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 179.171 | Formula: C3H10NNaO4S
H donors: 3 H acceptors: 4 LogP: -4.23 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NCCCS(=O)(=O)[O-].[Na+].O
InChi: 1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2/q;+1;/p-1
InChiKey: XMGAYSFRNDVINT-UHFFFAOYSA-M

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

No synonyms found for this compound

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

Predicted pathogen targets for this compound

By orthology

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

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
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2996	0.2996
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0154	0.1528	0.1505
Plasmodium vivax	thioredoxin reductase, putative	0.0057	0.0443	1
Plasmodium vivax	SET domain protein, putative	0.0036	0.0208	0.4358
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0169	0.0169
Trichomonas vaginalis	spcc417.12 protein, putative	0.0154	0.1528	0.5047
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0456	0.0431
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.0493	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0062	0.0493	0.0468
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0045	0.0303	0.1847
Schistosoma mansoni	hypothetical protein	0.0058	0.0456	0.0431
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0057	0.0443	0.2776
Echinococcus granulosus	mitogen activated protein kinase	0.0062	0.0493	0.0468
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0154	0.1528	0.1505
Schistosoma mansoni	acetylcholinesterase	0.0154	0.1528	0.1505
Brugia malayi	hypothetical protein	0.0286	0.2996	0.2996
Loa Loa (eye worm)	glutathione reductase	0.0057	0.0443	0.0443
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0472	0.0447
Echinococcus granulosus	acetylcholinesterase	0.0912	1	1
Echinococcus granulosus	geminin	0.0205	0.2091	0.2071
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.002	0.0026	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0493	0.1568
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0169	0.0169
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0145	0.1423	0.9301
Loa Loa (eye worm)	RNA binding protein	0.0076	0.066	0.066
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0154	0.1528	0.1505
Brugia malayi	intermediate filament protein	0.0033	0.0169	0.0169
Loa Loa (eye worm)	hypothetical protein	0.006	0.0472	0.0472
Onchocerca volvulus		0.006	0.0472	0.1071
Echinococcus granulosus	intermediate filament protein	0.0033	0.0169	0.0143
Trichomonas vaginalis	inositol monophosphatase, putative	0.0045	0.0303	0.0932
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0062	0.0493	1
Onchocerca volvulus		0.0154	0.1528	0.4798
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0145	0.1423	1
Brugia malayi	Carboxylesterase family protein	0.0154	0.1528	0.1528
Trypanosoma brucei	trypanothione reductase	0.0057	0.0443	0.8938
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0045	0.0303	0.5945
Toxoplasma gondii	thioredoxin reductase	0.0057	0.0443	0.8938
Brugia malayi	RNA binding protein	0.0076	0.066	0.066
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0062	0.0493	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.1528	0.1505
Brugia malayi	Carboxylesterase family protein	0.0912	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.2996	0.2977
Plasmodium falciparum	glutathione reductase	0.0057	0.0443	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0208	0.0182
Echinococcus multilocularis	para nitrobenzyl esterase	0.0154	0.1528	0.1505
Echinococcus multilocularis	acetylcholinesterase	0.0912	1	1
Leishmania major	trypanothione reductase	0.0057	0.0443	0.8938
Plasmodium falciparum	thioredoxin reductase	0.0057	0.0443	1
Loa Loa (eye worm)	thioredoxin reductase	0.0057	0.0443	0.0443
Loa Loa (eye worm)	inositol-1	0.0045	0.0303	0.0303
Schistosoma mansoni	BC026374 protein (S09 family)	0.0154	0.1528	0.1505
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.066	0.0635
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0154	0.1528	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.066	0.0635
Brugia malayi	glutathione reductase	0.0057	0.0443	0.0443
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0154	0.1528	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.3001	1
Echinococcus multilocularis	lamin	0.0033	0.0169	0.0143
Schistosoma mansoni	lamin	0.0033	0.0169	0.0143
Echinococcus multilocularis	lamin dm0	0.0033	0.0169	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Mycobacterium tuberculosis	Probable oxidoreductase	0.0145	0.1423	0.9301
Schistosoma mansoni	intermediate filament proteins	0.0033	0.0169	0.0143
Echinococcus granulosus	acetylcholinesterase	0.0912	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0057	0.0443	0.8938
Schistosoma mansoni	lamin	0.0033	0.0169	0.0143
Onchocerca volvulus		0.0154	0.1528	0.4798
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0208	0.0182
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0169	0.0169
Echinococcus multilocularis	mitogen activated protein kinase	0.0062	0.0493	0.0468
Trypanosoma brucei	protein kinase, putative	0.0062	0.0493	1
Brugia malayi	hypothetical protein	0.0154	0.1528	0.1528
Schistosoma mansoni	hypothetical protein	0.0205	0.2091	0.2071
Loa Loa (eye worm)	carboxylesterase	0.0912	1	1
Onchocerca volvulus		0.0036	0.0208	0.0137
Brugia malayi	MAP kinase sur-1	0.0062	0.0493	0.0493
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.013	0.126	0.822
Echinococcus multilocularis	geminin	0.0205	0.2091	0.2071
Brugia malayi	Pre-SET motif family protein	0.0251	0.2613	0.2613
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0208	0.0182
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.1528	0.1505
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0154	0.1528	0.1505
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0912	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.066	0.0635
Mycobacterium tuberculosis	Probable reductase	0.013	0.126	0.822
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0045	0.0303	0.0932
Echinococcus granulosus	tumor protein p63	0.0408	0.4364	0.4349
Echinococcus granulosus	inositol monophosphatase 1	0.0045	0.0303	0.0278
Echinococcus multilocularis	musashi	0.0033	0.0169	0.0143
Giardia lamblia	Kinase, CMGC MAPK	0.0062	0.0493	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.066	0.066
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.0493	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0154	0.1528	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0208	0.0182
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0303	0.5945
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.013	0.126	0.822
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0062	0.0493	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0045	0.0303	0.0278
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0303	0.5945
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0493	0.0468
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0169	0.0169
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0057	0.0443	0.0418
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.066	0.0635
Echinococcus granulosus	lamin dm0	0.0033	0.0169	0.0143
Brugia malayi	Carboxylesterase family protein	0.0154	0.1528	0.1528
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0062	0.0493	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0208	0.0182
Schistosoma mansoni	gliotactin	0.0154	0.1528	0.1505
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0062	0.0493	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.013	0.126	0.8614
Echinococcus granulosus	thioredoxin glutathione reductase	0.0057	0.0443	0.0418
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0303	0.5945
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0154	0.1528	0.5047
Onchocerca volvulus		0.0154	0.1528	0.4798
Echinococcus granulosus	lamin	0.0033	0.0169	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0062	0.0493	0.0468
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.066	0.066
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0045	0.0303	0.0932
Echinococcus granulosus	para nitrobenzyl esterase	0.0154	0.1528	0.1505
Echinococcus multilocularis	neuroligin	0.0154	0.1528	0.1505
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0493	0.1568
Brugia malayi	Carboxylesterase family protein	0.0154	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0493	0.1568
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.013	0.126	0.822
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.066	0.066
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.066	0.0635
Echinococcus multilocularis	carboxylesterase 5A	0.0912	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0912	1	1
Loa Loa (eye worm)	carboxylesterase	0.0154	0.1528	0.1528
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.1528	0.1505
Brugia malayi	Thioredoxin reductase	0.0057	0.0443	0.0443
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0208	0.0182
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0045	0.0303	0.5
Echinococcus granulosus	neuroligin	0.0154	0.1528	0.1505
Trichomonas vaginalis	CMGC family protein kinase	0.0062	0.0493	0.1568
Echinococcus multilocularis	acetylcholinesterase	0.0912	1	1
Schistosoma mansoni	inositol monophosphatase	0.0045	0.0303	0.0278
Treponema pallidum	NADH oxidase	0.002	0.0026	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.2613	0.2613
Schistosoma mansoni	hypothetical protein	0.0205	0.2091	0.2071
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0208	0.3895
Onchocerca volvulus		0.0058	0.0456	0.1013
Echinococcus granulosus	BC026374 protein S09 family	0.0154	0.1528	0.1505
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.004	0.0251	0.1499
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Brugia malayi	Pre-SET motif family protein	0.0036	0.0208	0.0208
Echinococcus multilocularis	tumor protein p63	0.0408	0.4364	0.4349
Plasmodium vivax	glutathione reductase, putative	0.0057	0.0443	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0062	0.0493	1
Brugia malayi	follicle stimulating hormone receptor	0.028	0.293	0.293
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0456	0.0456
Echinococcus granulosus	tar DNA binding protein	0.0076	0.066	0.0635
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.013	0.126	0.822
Loa Loa (eye worm)	hypothetical protein	0.0912	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.002	0.0026	0.0026
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0145	0.1423	0.9301
Loa Loa (eye worm)	carboxylesterase	0.0154	0.1528	0.1528
Onchocerca volvulus		0.0154	0.1528	0.4798
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.293	0.293
Loa Loa (eye worm)	acetylcholinesterase 1	0.0912	1	1
Brugia malayi	Carboxylesterase family protein	0.0154	0.1528	0.1528
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0208	0.0182
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.066	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0045	0.0303	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0154	0.1528	1
Loa Loa (eye worm)	hypothetical protein	0.0912	1	1
Brugia malayi	Inositol-1	0.0045	0.0303	0.0303
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0062	0.0493	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0162	0.0162
Onchocerca volvulus		0.0286	0.3001	1
Schistosoma mansoni	inositol monophosphatase	0.0045	0.0303	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1528	0.1528
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0303	0.5945
Onchocerca volvulus		0.0154	0.1528	0.4798
Mycobacterium tuberculosis	Probable dehydrogenase	0.013	0.126	0.822
Brugia malayi	TAR-binding protein	0.0076	0.066	0.066
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.2996	0.2977
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0193	0.0167

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1458 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
Potency (functional)	0.3981 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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: CHEMBL1256473

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 1255535