TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 237.278 | Formula: C10H11N3O2S
H donors: 2 H acceptors: 4 LogP: 2.29 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1csc2c1c(NCCC(=O)O)ncn2
InChi: 1S/C10H11N3O2S/c1-6-4-16-10-8(6)9(12-5-13-10)11-3-2-7(14)15/h4-5H,2-3H2,1H3,(H,14,15)(H,11,12,13)
InChiKey: PDKHYYDDDQAARQ-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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.1754	0.6434
Mycobacterium tuberculosis	Probable reductase	0.021	0.6963	0.8917
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.1754	0.6481
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0032	0.0535	0.1961
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3566	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0234	0.7809	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0032	0.0535	0.5
Brugia malayi	Thioredoxin reductase	0.0092	0.2706	0.7589
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0881	0.2471
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.1754	0.6481
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0049	0.0137
Trypanosoma cruzi	trypanothione reductase, putative	0.0032	0.0535	0.1976
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0032	0.0535	0.0535
Echinococcus granulosus	histone lysine methyltransferase setb	0.0018	0.0049	0.018
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0049	0.0049
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0032	0.0535	0.1976
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0032	0.0535	0.1976
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0023	0.0229	0.0642
Entamoeba histolytica	hypothetical protein	0.0039	0.0788	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0.0788	0.5
Plasmodium falciparum	glutathione reductase	0.0092	0.2706	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1048	0.294
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.1754	0.1754
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0234	0.7809	1
Loa Loa (eye worm)	bromodomain containing protein	0.0019	0.0073	0.0204
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0018	0.0049	0.018
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0032	0.0535	0.1976
Plasmodium vivax	glutathione reductase, putative	0.0092	0.2706	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2144	0.6014
Echinococcus granulosus	zinc finger protein	0.0021	0.0147	0.0541
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0032	0.0535	0.1976
Mycobacterium tuberculosis	Probable dehydrogenase	0.021	0.6963	0.8917
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0032	0.0535	0.1976
Schistosoma mansoni	bromodomain containing protein	0.0069	0.1854	0.1854
Schistosoma mansoni	zinc finger protein	0.0021	0.0147	0.0147
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0786	0.2884
Trypanosoma cruzi	trypanothione reductase, putative	0.0092	0.2706	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0032	0.0535	0.1976
Toxoplasma gondii	thioredoxin reductase	0.0092	0.2706	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.021	0.6963	0.8917
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0065	0.1714	0.6288
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0032	0.0535	0.1976
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0032	0.0535	0.5
Trichomonas vaginalis	glutathione reductase, putative	0.0032	0.0535	0.5
Plasmodium falciparum	glutathione reductase	0.0032	0.0535	0.1976
Brugia malayi	PHD-finger family protein	0.0027	0.0356	0.0998
Schistosoma mansoni	hypothetical protein	0.0039	0.0788	0.0788
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0032	0.0535	0.1961
Brugia malayi	MH2 domain containing protein	0.0116	0.3566	1
Loa Loa (eye worm)	thioredoxin reductase	0.0092	0.2706	0.7589
Leishmania major	trypanothione reductase	0.0092	0.2706	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0234	0.7809	1
Brugia malayi	glutathione reductase	0.0092	0.2706	0.7589
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0018	0.0049	0.018
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0974	0.2731
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0023	0.0229	0.0642
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0788	0.289
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.021	0.6963	0.8917
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0032	0.0535	0.1976
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.1754	0.6434
Brugia malayi	Bromodomain containing protein	0.0041	0.0878	0.2464
Trypanosoma brucei	trypanothione reductase	0.0092	0.2706	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.1754	0.1754
Echinococcus multilocularis	zinc finger protein	0.0021	0.0147	0.0541
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0032	0.0535	0.0685
Schistosoma mansoni	hypothetical protein	0.0022	0.0189	0.0189
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0018	0.0049	0.018
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0032	0.0535	0.1976
Plasmodium falciparum	thioredoxin reductase	0.0092	0.2706	1
Loa Loa (eye worm)	glutathione reductase	0.0092	0.2706	0.7589
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0032	0.0535	0.1976
Plasmodium vivax	thioredoxin reductase, putative	0.0092	0.2706	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0032	0.0535	0.15
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0032	0.0535	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0093	0.2726	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0788	0.289
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Treponema pallidum	NADH oxidase	0.0032	0.0535	0.5
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.021	0.6963	0.8917
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.1754	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0092	0.2706	0.3465
Brugia malayi	hypothetical protein	0.0039	0.0788	0.2209
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0263	0.0966
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.1754	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0032	0.0535	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0263	0.0263
Entamoeba histolytica	hypothetical protein	0.0039	0.0788	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.021	0.6963	0.8917
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0234	0.7809	1
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0189	0.0529
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0049	0.0049
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0786	0.2884
Plasmodium falciparum	thioredoxin reductase	0.0032	0.0535	0.1976
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0032	0.0535	0.1976
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0032	0.0535	0.1976
Toxoplasma gondii	NADPH-glutathione reductase	0.0032	0.0535	0.1976
Echinococcus granulosus	thioredoxin glutathione reductase	0.0093	0.2726	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0788	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0032	0.0535	0.1976
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0065	0.1714	0.6288
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0032	0.0535	0.1976
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0049	0.0049
Brugia malayi	Bromodomain containing protein	0.0081	0.2311	0.6482
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3566	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0049	0.0049
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.1754	0.2246
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.1754	1
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0788	0.0788
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0263	0.0966
Trichomonas vaginalis	mercuric reductase, putative	0.0032	0.0535	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.000012 M	Cytotoxicity against P388 cells is the dose of the compound giving 50% decrease in the formation of formazan dye	ChEMBL.	10206538
IC50 (functional)	= 0.000012 M	Cytotoxicity against P388 cells is the dose of the compound giving 50% decrease in the formation of formazan dye	ChEMBL.	10206538
LD50 (functional)	= 0.00025 M	Dose of the compound giving a 50% decrease in the living cell number (P388 cells)	ChEMBL.	10206538
LD50 (functional)	= 0.00025 M	Dose of the compound giving a 50% decrease in the living cell number (P388 cells)	ChEMBL.	10206538

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	10206538

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 284966