TDR Targets

Basic information

Technical information

TDR Targets ID: 1377245
Name: MLS000042794
MW: 332.464 | Formula: C17H24N4OS
H donors: 1 H acceptors: 2 LogP: 3.31 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O1CCN(CC1)CCNc1ncnc2c1c1CCCCCc1s2
InChi: 1S/C17H24N4OS/c1-2-4-13-14(5-3-1)23-17-15(13)16(19-12-20-17)18-6-7-21-8-10-22-11-9-21/h12H,1-11H2,(H,18,19,20)
InChiKey: AIZFURKCXXCIDT-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

BAS 10121832
STK212154
SMR000047833

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	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_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

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	guanine nucleotide binding protein G(s) subunit	0.0046	0.0439	0.0264
Echinococcus granulosus	Ubiquinol cytochrome c reductase complex 14 kDa	0.0232	0.3205	0.3081
Echinococcus granulosus	geminin	0.0169	0.2273	0.2132
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0227	0.0048
Trypanosoma cruzi	hypothetical protein, conserved	0.0028	0.018	0.1132
Schistosoma mansoni	hypothetical protein	0.0169	0.2273	0.2132
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0771	0.1916
Brugia malayi	Protein kinase domain containing protein	0.0028	0.018	0.0456
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0701	0.0531
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0701	0.0531
Echinococcus multilocularis	microtubule associated protein 2	0.0689	1	1
Trypanosoma cruzi	ubiquinol-cytochrome c reductase complex 14kD subunit, putative	0.0053	0.0551	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0439	0.0264
Brugia malayi	RNA binding protein	0.0063	0.0701	0.1775
Echinococcus multilocularis	geminin	0.0169	0.2273	0.2132
Echinococcus granulosus	lamin	0.0033	0.0242	0.0064
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.124	0.3139
Schistosoma mansoni	hypothetical protein	0.0088	0.1063	0.09
Schistosoma mansoni	hypothetical protein	0.0032	0.0227	0.0048
Echinococcus granulosus	tumor protein p63	0.0408	0.5821	0.5744
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0227	0.0048
Plasmodium falciparum	cytochrome b-c1 complex subunit 7, putative	0.0053	0.0551	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0227	0.0048
Onchocerca volvulus		0.0033	0.0242	0.1339
Loa Loa (eye worm)	TK/ROR protein kinase	0.0028	0.018	0.0413
Schistosoma mansoni	Ubiquinol-cytochrome c reductase complex 14 kDa protein	0.0232	0.3205	0.3081
Schistosoma mansoni	hypothetical protein	0.0169	0.2273	0.2132
Loa Loa (eye worm)	hypothetical protein	0.0232	0.3205	0.8106
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0227	0.0048
Toxoplasma gondii	kringle domain-containing protein	0.0028	0.018	0.1132
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0701	0.0531
Leishmania major	hypothetical protein, conserved	0.0028	0.018	0.1132
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0701	0.1775
Echinococcus granulosus	alkaline phosphatase	0.0169	0.227	0.2128
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.0169	0.227	0.2128
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0234	0.0549
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.153	0.3846
Echinococcus granulosus	intestinal type alkaline phosphatase	0.0169	0.227	0.2128
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0439	0.1072
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0439	0.1112
Schistosoma mansoni	lamin	0.0033	0.0242	0.0064
Schistosoma mansoni	hypothetical protein	0.0032	0.0227	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0242	0.0571
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.124	0.3139
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0701	0.1738
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0227	0.0048
Echinococcus multilocularis	lamin dm0	0.0033	0.0242	0.0064
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0439	0.0264
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0646	0.0474
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0701	0.0531
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.0169	0.227	0.2128
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0439	0.0264
Echinococcus multilocularis	lamin	0.0033	0.0242	0.0064
Echinococcus granulosus	GPCR family 2	0.0032	0.0227	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0133	0.0292
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0227	0.0575
Echinococcus multilocularis	Ubiquinol cytochrome c reductase complex 14 kDa	0.0232	0.3205	0.3081
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0771	0.1952
Trypanosoma brucei	ubiquinol-cytochrome c reductase complex 14 kda protein	0.0053	0.0551	1
Echinococcus multilocularis	alkaline phosphatase	0.0169	0.227	0.2128
Schistosoma mansoni	microtubule-associated protein tau	0.0689	1	1
Leishmania major	hypothetical protein, conserved	0.0053	0.0551	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0227	0.0048
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.0169	0.227	0.2128
Plasmodium falciparum	cysteine repeat modular protein 1	0.0028	0.018	0.1132
Echinococcus granulosus	intermediate filament protein	0.0033	0.0242	0.0064
Brugia malayi	Kringle domain containing protein	0.0028	0.018	0.0456
Brugia malayi	TAR-binding protein	0.0063	0.0701	0.1775
Schistosoma mansoni	hypothetical protein	0.0032	0.0227	0.0048
Echinococcus multilocularis	tumor protein p63	0.0408	0.5821	0.5744
Loa Loa (eye worm)	hypothetical protein	0.01	0.124	0.3108
Echinococcus multilocularis	musashi	0.0033	0.0242	0.0064
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0282	0.395	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0646	0.1597
Schistosoma mansoni	alkaline phosphatase	0.0169	0.227	0.2128
Brugia malayi	intermediate filament protein	0.0033	0.0242	0.0613
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.0169	0.227	0.2128
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0227	0.0533
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0701	0.1738
Plasmodium vivax	ubiquinol-cytochrome c reductase complex subunit, putative	0.0053	0.0551	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0701	0.0531
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0028	0.018	0.1132
Brugia malayi	MH2 domain containing protein	0.0119	0.153	0.3874
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.153	0.3846
Onchocerca volvulus		0.0033	0.0242	0.1339
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0701	0.0531
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.0169	0.227	0.2128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0439	0.0264
Brugia malayi	follicle stimulating hormone receptor	0.0282	0.395	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0701	0.1738
Schistosoma mansoni	lamin	0.0033	0.0242	0.0064
Schistosoma mansoni	intermediate filament proteins	0.0033	0.0242	0.0064
Toxoplasma gondii	ubiquinol-cytochrome c reductase	0.0053	0.0551	1
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0242	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0227	0.0533
Schistosoma mansoni	alkaline phosphatase	0.0169	0.227	0.2128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0439	0.0264
Echinococcus granulosus	lamin dm0	0.0033	0.0242	0.0064
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0439	0.0264
Trypanosoma cruzi	ubiquinol-cytochrome c reductase complex 14kD subunit, putative	0.0053	0.0551	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0018	0.0045
Schistosoma mansoni	hypothetical protein	0.0068	0.0771	0.0602
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0701	0.0531
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0242	0.0613
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0227	0.0575
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0242	0.0571
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.124	0.3108
Brugia malayi	hypothetical protein	0.0025	0.0133	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0028	0.018	0.0413
Onchocerca volvulus		0.006	0.0646	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 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)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	89.1251 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
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1507975

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 1377245