TDR Targets

Basic information

Technical information

TDR Targets ID: 1377134
Name: 1-(5-methylthiophen-2-yl)-2-(6,7,8,9-tetrahyd ro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylsulfan yl)ethanone
MW: 307.434 | Formula: C14H17N3OS2
H donors: 0 H acceptors: 3 LogP: 3.17 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(s1)C(=O)CSc1nnc2n1CCCCC2
InChi: 1S/C14H17N3OS2/c1-10-6-7-12(20-10)11(18)9-19-14-16-15-13-5-3-2-4-8-17(13)14/h6-7H,2-5,8-9H2,1H3
InChiKey: RWYBGGUWUVSBMR-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

1-(5-methyl-2-thienyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylsulfanyl)ethanone
1-(5-methyl-2-thienyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-ylthio)ethanone
T5611870
ZINC07313615

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.1125	0.1232
Schistosoma mansoni	hypothetical protein	0.0049	0.0386	0.0422
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0713	0.7253	0.9032
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0523	0.0423
Echinococcus multilocularis	beta tubulin	0.0022	0.0109	0.0109
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0022	0.0109	0.2695
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0022	0.0109	0.0109
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0405	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.1106	0.1106
Giardia lamblia	Beta tubulin	0.0022	0.0109	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0405	0.0302
Echinococcus granulosus	receptor type guanylyl cyclase	0.0074	0.0643	0.0649
Toxoplasma gondii	beta-1 tubulin, putative	0.0022	0.0109	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0038	0.0271	0.0205
Schistosoma mansoni	tubulin subunit beta	0.0022	0.0109	0.0119
Echinococcus granulosus	Tubulin beta 2C chain	0.0022	0.0109	0.011
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0074	0.0643	0.0649
Schistosoma mansoni	metabotropic glutamate receptor	0.0384	0.3845	0.421
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.097	0.99	0.99
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0074	0.0643	0.0643
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.1106	0.1261
Entamoeba histolytica	tubulin family protein	0.0022	0.0109	0.0986
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0245	0.6064
Schistosoma mansoni	hypothetical protein	0.0043	0.0326	0.0357
Trypanosoma brucei	beta tubulin	0.0022	0.0109	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0245	0.6064
Trichomonas vaginalis	tubulin gamma chain, putative	0.0022	0.0109	0.2695
Schistosoma mansoni	hypothetical protein	0.0049	0.0386	0.0422
Schistosoma mansoni	patched 1	0.0051	0.0405	0.0443
Plasmodium vivax	tubulin beta chain, putative	0.0022	0.0109	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0074	0.0643	0.0649
Schistosoma mansoni	protein kinase	0.0074	0.0643	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1106	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0219	0.0113
Echinococcus multilocularis	tubulin subunit beta	0.0022	0.0109	0.0109
Toxoplasma gondii	beta tubulin	0.0022	0.0109	1
Schistosoma mansoni	tyrosine kinase	0.0074	0.0643	0.0704
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0405	0.0409
Echinococcus multilocularis	glutamate receptor 2	0.0074	0.0643	0.0643
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0326	0.0357
Toxoplasma gondii	beta-tubulin, putative	0.0022	0.0109	1
Echinococcus multilocularis	tyrosine kinase	0.0074	0.0643	0.0643
Trypanosoma brucei	beta tubulin	0.0022	0.0109	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0074	0.0643	0.0643
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0233	0.0233
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0307	0.0337
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0479	0.0479
Leishmania major	extracellular receptor, putative	0.0074	0.0643	1
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0202	0.1964	0.1895
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0405	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0305	0.02
Echinococcus multilocularis	expressed conserved protein	0.0112	0.1032	0.1032
Trichomonas vaginalis	tubulin beta chain, putative	0.0022	0.0109	0.2695
Giardia lamblia	Beta tubulin	0.0022	0.0109	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0041	0.0305	0.0248
Schistosoma mansoni	hypothetical protein	0.0128	0.1198	0.1312
Echinococcus granulosus	Tubulin beta 2C chain	0.0022	0.0109	0.011
Brugia malayi	Guanylyl cyclase protein 23	0.0074	0.0643	0.0675
Schistosoma mansoni	tubulin subunit beta	0.0022	0.0109	0.0119
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0074	0.0643	0.0643
Entamoeba histolytica	hypothetical protein	0.0043	0.0326	0.2949
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0326	0.0326
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0074	0.0643	0.0545
Echinococcus granulosus	Tubulin beta 2C chain	0.0022	0.0109	0.011
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022	0.0109	0.0109
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022	0.0109	0.0109
Schistosoma mansoni	glutamate receptor NMDA	0.0074	0.0643	0.0704
Echinococcus granulosus	glutamate receptor 2	0.0074	0.0643	0.0649
Echinococcus granulosus	tubulin beta 4A class IVa	0.0022	0.0109	0.011
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.066	0.6697	0.6697
Entamoeba histolytica	hypothetical protein	0.0074	0.0643	0.5809
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0074	0.0643	0.0643
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0074	0.0643	0.0545
Trypanosoma cruzi	extracellular receptor, putative	0.0074	0.0643	1
Brugia malayi	hypothetical protein	0.0043	0.0326	0.0275
Trichomonas vaginalis	tubulin alpha chain, putative	0.0022	0.0109	0.2695
Entamoeba histolytica	tubulin family protein	0.0022	0.0109	0.0986
Trypanosoma brucei	beta tubulin	0.0022	0.0109	0.5
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.1106	1
Echinococcus granulosus	tubulin subunit beta	0.0022	0.0109	0.011
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0038	0.0271	0.0166
Brugia malayi	CHE-14 protein	0.0051	0.0405	0.0374
Schistosoma mansoni	metabotropic glutamate receptor	0.066	0.6697	0.7332
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0074	0.0643	0.0643
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0038	0.0271	0.0274
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.1634	0.165
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0307	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0074	0.0643	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0202	0.1964	0.1895
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0895	0.9134	1
Echinococcus granulosus	tyrosine kinase	0.0074	0.0643	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Onchocerca volvulus	Poor gastrulation protein homolog	0.0128	0.1198	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.1106	0.1117
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0788	0.8018	1
Schistosoma mansoni	tyrosine kinase	0.0074	0.0643	0.0704
Schistosoma mansoni	tubulin subunit beta	0.0022	0.0109	0.0119
Echinococcus granulosus	tubulin beta 1 chain	0.0022	0.0109	0.011
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022	0.0109	0.0109
Plasmodium falciparum	tubulin beta chain	0.0022	0.0109	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0386	0.0422
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0233	0.0236
Loa Loa (eye worm)	glutamate receptor	0.031	0.308	0.3034
Echinococcus granulosus	expressed conserved protein	0.0112	0.1032	0.1042
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022	0.0109	0.0109
Entamoeba histolytica	hypothetical protein	0.0043	0.0326	0.2949
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0074	0.0643	0.0675
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0022	0.0109	0.2695
Echinococcus granulosus	GPCR family 3 C terminal	0.0128	0.1198	0.1211
Echinococcus granulosus	Tubulin beta 2C chain	0.0022	0.0109	0.011
Echinococcus granulosus	nmda type glutamate receptor	0.0074	0.0643	0.0649
Entamoeba histolytica	hypothetical protein	0.0043	0.0326	0.2949
Loa Loa (eye worm)	glutamate receptor	0.0788	0.8018	0.8078
Brugia malayi	hypothetical protein	0.0074	0.0643	0.0675
Schistosoma mansoni	tubulin subunit beta	0.0022	0.0109	0.0119
Trichomonas vaginalis	tubulin, putative	0.0022	0.0109	0.2695
Loa Loa (eye worm)	hypothetical protein	0.097	0.99	1
Brugia malayi	Receptor family ligand binding region containing protein	0.0074	0.0643	0.0675
Echinococcus multilocularis	protein patched	0.0051	0.0405	0.0405
Echinococcus granulosus	Tubulin beta 2C chain	0.0022	0.0109	0.011
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0074	0.0643	0.0649
Schistosoma mansoni	tubulin subunit beta	0.0022	0.0109	0.0119
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0405	0.0405
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0038	0.0271	0.0271
Echinococcus multilocularis	glutamate receptor 2	0.0074	0.0643	0.0643
Echinococcus granulosus	beta tubulin	0.0022	0.0109	0.011
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0128	0.1198	0.1377
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0405	0.0409
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0128	0.1198	0.1198
Entamoeba histolytica	hypothetical protein	0.0043	0.0326	0.2949
Giardia lamblia	Beta tubulin	0.0022	0.0109	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0202	0.1964	0.1895
Echinococcus granulosus	glutamate receptor 2	0.0074	0.0643	0.0649
Echinococcus granulosus	beta tubulin	0.0022	0.0109	0.011
Echinococcus granulosus	metabotropic glutamate receptor 2	0.066	0.6697	0.6765
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0074	0.0643	0.0643
Echinococcus multilocularis	tubulin beta 1 chain	0.0022	0.0109	0.0109
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0074	0.0643	0.0649
Echinococcus multilocularis	nmda type glutamate receptor	0.0074	0.0643	0.0643
Trypanosoma brucei	beta tubulin	0.0022	0.0109	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.1634	0.1634
Brugia malayi	metabotropic glutamate receptor type 2	0.0384	0.3845	0.4724
Echinococcus multilocularis	beta tubulin	0.0022	0.0109	0.0109
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0128	0.1198	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.097	0.99	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1198	0.1113
Schistosoma mansoni	tubulin subunit beta	0.0022	0.0109	0.0119
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022	0.0109	0.0109
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0326	0.033
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0643	0.0545
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0074	0.0643	0.0545
Schistosoma mansoni	hypothetical protein	0.0049	0.0386	0.0422
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0074	0.0643	0.0545
Brugia malayi	Receptor family ligand binding region containing protein	0.0202	0.1964	0.2345

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (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)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.99 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)	14.1254 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.581 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)	18.3489 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)	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)	35.4813 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)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1513858

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 1377134