TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 285.793 | Formula: C12H16ClN3OS
H donors: 2 H acceptors: 1 LogP: 3.58 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N/C(=N/N=C/c1cc(cc(c1O)Cl)C(C)(C)C)/S
InChi: 1S/C12H16ClN3OS/c1-12(2,3)8-4-7(6-15-16-11(14)18)10(17)9(13)5-8/h4-6,17H,1-3H3,(H3,14,16,18)/b15-6+
InChiKey: MTRVWWPEQLHOCR-GIDUJCDVSA-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
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0111	0.0349
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0018	0.0111	0.0257
Schistosoma mansoni	hypothetical protein	0.0016	0.003	0.0094
Echinococcus granulosus	multidrug resistance associated protein 7	0.003	0.0873	0.2659
Echinococcus granulosus	lamin	0.0028	0.0741	0.2245
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1193	0.1167
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0056	0.0026
Schistosoma mansoni	lamin	0.0028	0.0741	0.2318
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0018	0.0111	0.0257
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.015	0.0121
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0024	0.0459	0.0431
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.3199	0.8421
Toxoplasma gondii	hypothetical protein	0.018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1616	0.1591
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0741	0.0713
Giardia lamblia	Multidrug resistance-associated protein 1	0.003	0.0873	1
Echinococcus multilocularis	lamin	0.0028	0.0741	0.2245
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.3199	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1738	0.1713
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0741	0.189
Onchocerca volvulus		0.0028	0.0741	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0017	0.0056	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.1311	0.4042
Echinococcus granulosus	lamin dm0	0.0028	0.0741	0.2245
Brugia malayi	PHD-finger family protein	0.0026	0.0611	0.1543
Giardia lamblia	Multidrug resistance-associated protein 1	0.003	0.0873	1
Leishmania major	p-glycoprotein e	0.003	0.0873	1
Trypanosoma cruzi	cytochrome P450, putative	0.0017	0.0056	0.0644
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.046	0.1358
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.003	0.0873	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.1193	0.3091
Echinococcus granulosus	zinc finger protein	0.002	0.0272	0.0763
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0062	0.2822	0.8808
Echinococcus multilocularis	zinc finger protein	0.002	0.0272	0.0763
Loa Loa (eye worm)	RNA binding protein	0.0069	0.3199	0.3179
Schistosoma mansoni	hypothetical protein	0.0016	0.003	0.0094
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.003	0.0873	1
Entamoeba histolytica	hypothetical protein	0.003	0.0873	0.5
Entamoeba histolytica	ABC transporter, putative	0.003	0.0873	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0111	0.0349
Loa Loa (eye worm)	hypothetical protein	0.004	0.1466	0.144
Schistosoma mansoni	multidrug resistance protein	0.003	0.0873	0.2728
Schistosoma mansoni	multidrug resistance protein	0.003	0.0873	0.2728
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.3199	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.0873	0.5
Echinococcus multilocularis	musashi	0.0028	0.0741	0.2245
Echinococcus multilocularis	multidrug resistance associated protein 1	0.003	0.0873	0.2659
Schistosoma mansoni	zinc finger protein	0.002	0.0272	0.085
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0111	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0028	0.071	0.0682
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0056	0.0069
Leishmania major	ABC-thiol transporter	0.003	0.0873	1
Echinococcus multilocularis	lamin dm0	0.0028	0.0741	0.2245
Onchocerca volvulus		0.0028	0.0741	0.5
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0023	0.0445	0.1308
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.003	0.0873	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.2196	0.2172
Loa Loa (eye worm)	hypothetical protein	0.003	0.0873	0.0845
Giardia lamblia	ABC transporter, putative	0.003	0.0873	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.018	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.0873	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.3199	1
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0339	0.031
Giardia lamblia	MRP-like ABC transporter	0.003	0.0873	1
Trypanosoma brucei	cytochrome P450, putative	0.0017	0.0056	0.0644
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0741	0.2318
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.0873	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.1311	0.4042
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.003	0.0873	1
Brugia malayi	Bromodomain containing protein	0.0078	0.3794	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.003	0.0873	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.046	0.1439
Schistosoma mansoni	multidrug resistance protein	0.003	0.0873	0.2728
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.003	0.0873	1
Entamoeba histolytica	multidrug resistance protein, putative	0.003	0.0873	0.5
Echinococcus granulosus	tar DNA binding protein	0.0069	0.3199	1
Brugia malayi	RNA binding protein	0.0069	0.3199	0.8421
Leishmania major	pentamidine resistance protein 1	0.003	0.0873	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0111	0.0082
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0018	0.0111	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0741	0.0713
Loa Loa (eye worm)	cytochrome P450 family protein	0.0017	0.0056	0.0026
Brugia malayi	Bromodomain containing protein	0.004	0.1462	0.3803
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.003	0.0873	0.0845
Echinococcus multilocularis	multidrug resistance associated protein 7	0.003	0.0873	0.2659
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.3199	0.3179
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.3199	1
Schistosoma mansoni	bromodomain containing protein	0.0066	0.3049	0.953
Echinococcus granulosus	intermediate filament protein	0.0028	0.0741	0.2245
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.046	0.1358
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.2196	0.5754
Schistosoma mansoni	lamin	0.0028	0.0741	0.2318
Brugia malayi	multidrug resistance related protein 1	0.003	0.0873	0.2239
Echinococcus granulosus	histone lysine methyltransferase setb	0.0018	0.0111	0.0257
Brugia malayi	intermediate filament protein	0.0028	0.0741	0.189
Loa Loa (eye worm)	hypothetical protein	0.003	0.0858	0.083
Loa Loa (eye worm)	hypothetical protein	0.003	0.0873	0.0845
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.3199	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.0873	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0017	0.0056	0.0026
Leishmania major	cytochrome p450-like protein	0.0017	0.0056	0.0644
Schistosoma mansoni	hypothetical protein	0.0022	0.0339	0.106
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0056	0.0069
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.3199	1
Brugia malayi	TAR-binding protein	0.0069	0.3199	0.8421
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2196	0.2172
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.2196	0.5754
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Schistosoma mansoni	hypothetical protein	0.0016	0.003	0.0094
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.003	0.0873	1
Schistosoma mansoni	hypothetical protein	0.0016	0.003	0.0094
Echinococcus granulosus	multidrug resistance associated protein 1	0.003	0.0873	0.2659
Trypanosoma brucei	multidrug resistance protein E	0.003	0.0873	1
Echinococcus granulosus	multidrug resistance associated protein 4	0.0023	0.0445	0.1308
Trypanosoma brucei	p-glycoprotein	0.003	0.0873	1
Schistosoma mansoni	hypothetical protein	0.0036	0.1193	0.373
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0111	0.0349
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.3199	0.3179
Schistosoma mansoni	multidrug resistance protein	0.003	0.0873	0.2728
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0741	0.0713
Brugia malayi	ABC transporter transmembrane region family protein	0.003	0.0873	0.2239
Trypanosoma cruzi	hypothetical protein	0.0023	0.0445	0.5093
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.003	0.0873	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.3522	0.3502
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0017	0.0056	0.0644
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0062	0.2822	0.8808
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.003	0.0873	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Saluretic potency (ADMET)	< 0.2 u equiv	Saluretic property (excretion of Na+ in rat after PO dosing)	ChEMBL.	7097728
Saluretic potency (ADMET)	< 0.3 u equiv	Saluretic property (excretion of Na+ in rat)	ChEMBL.	7097728
Saluretic potency (ADMET)	= 1 u equiv min-1	Saluretic property was estimated by the excretion of Na+ in dog administered intravenously; microequiv of Na+/min at 5 mg/kg iv stat, 100-249	ChEMBL.	7097728

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: CHEMBL166308

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 281017