TDR Targets

Basic information

Technical information

TDR Targets ID: 1244060
Name: 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfa nyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohe pta[d]thiophen-2-yl)acetamide
MW: 362.473 | Formula: C15H18N6OS2
H donors: 2 H acceptors: 4 LogP: 3.38 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(NC(=O)CSc2nnc(n2N)C)sc2c1CCCCC2
InChi: 1S/C15H18N6OS2/c1-9-19-20-15(21(9)17)23-8-13(22)18-14-11(7-16)10-5-3-2-4-6-12(10)24-14/h2-6,8,17H2,1H3,(H,18,22)
InChiKey: OSTGWZQTYGWEKJ-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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)thio]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophen-2-yl)acetamide
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophen-2-yl)ethanamide
T5477002
MLS000566295
SMR000153452
ZINC07737478

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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	histone-lysine n-methyltransferase setb1	0.0036	0.0229	0.8001
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0045	0.1556
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0045	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0045	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0045	0.0235
Brugia malayi	nuclear hormone receptor	0.0012	0.0045	0.0235
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.1299	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0045	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0229	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0045	0.1556
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0045	0.0059
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1299	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0045	0.1556
Brugia malayi	steroid hormone receptor	0.0012	0.0045	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0045	0.0235
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0045	0.0059
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.0952	0.7316	0.5
Brugia malayi	hypothetical protein	0.0043	0.0286	0.1511
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0229	0.8001
Schistosoma mansoni	hypothetical protein	0.0043	0.0286	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0045	0.0235
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.1299	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0045	0.0235
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.7527	1
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.1299	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0045	0.0235
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0219	0.7642
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0045	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0045	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0045	0.0059
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0229	0.8001
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0045	0.1556
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1299	1	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0286	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0045	0.0059
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0045	0.1556
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0045	0.0059
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0045	0.1556
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0229	0.0304
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.2163	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0045	0.1556
Entamoeba histolytica	hypothetical protein	0.0043	0.0286	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0045	0.1556
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0045	0.0235
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0045	0.0235
Schistosoma mansoni	coup transcription factor	0.0012	0.0045	0.1556
Entamoeba histolytica	hypothetical protein	0.0043	0.0286	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0045	0.1556
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0045	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1299	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0045	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0045	0.0235
Entamoeba histolytica	hypothetical protein	0.0043	0.0286	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0286	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0045	0.0235
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0229	0.0304
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0045	0.0235
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0045	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0045	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0045	0.0235
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0045	0.0059
Entamoeba histolytica	hypothetical protein	0.0043	0.0286	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0229	0.8001
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0045	0.0235
Onchocerca volvulus		0.0286	0.2163	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0045	0.0059
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0045	0.0235
Brugia malayi	Pre-SET motif family protein	0.0251	0.1895	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0045	0.1556
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0045	0.1556
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0045	0.0235
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0045	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0045	0.0235
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1299	1	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0045	0.1556
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0045	0.1556
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1895	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0045	0.1556
Brugia malayi	ecdysteroid receptor	0.0012	0.0045	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0229	0.8001
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0045	0.0235
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0045	0.0235
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0045	0.1556
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0045	0.1556
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0286	0.038
Onchocerca volvulus		0.0036	0.0229	0.0871
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0045	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0045	0.0235
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0045	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0045	0.0235
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0045	0.1556
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0045	0.1556
Brugia malayi	Pre-SET motif family protein	0.0036	0.0229	0.1209

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.3078 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 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)	18.3564 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	29.9349 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	39.8107 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
Homo sapiens	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: CHEMBL1328595

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1244060