TDR Targets

Basic information

Technical information

TDR Targets ID: 1458440
Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-5,6,7,8-tetr ahydro-4H-cyclohepta[d]thiophene-3-carboxamid e
MW: 359.482 | Formula: C20H25NO3S
H donors: 1 H acceptors: 1 LogP: 4.55 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)CCNC(=O)c1csc2c1CCCCC2)OC
InChi: 1S/C20H25NO3S/c1-23-15-8-9-18(24-2)14(12-15)10-11-21-20(22)17-13-25-19-7-5-3-4-6-16(17)19/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,22)
InChiKey: XVAYSCDBTHVSQF-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

C760-1083
NCGC00112548-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Huntingtin homolog	0.0121	0.0284	1
Onchocerca volvulus		0.0036	0.0027	0.0946
Schistosoma mansoni	hypothetical protein	0.004	0.0041	0.0128
Entamoeba histolytica	hypothetical protein	0.0043	0.005	0.0188
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0027	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0286	0.0776	0.2424
Brugia malayi	hypothetical protein	0.0043	0.005	0.0156
Schistosoma mansoni	hypothetical protein	0.0058	0.0095	0.0295
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0045	0.0142
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0364	0.1136
Schistosoma mansoni	hypothetical protein	0.1095	0.3204	1
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.1095	0.3204	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0144	0.0351	0.1095
Mycobacterium tuberculosis	RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)].	0.3084	0.9172	0.9169
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0027	0.0084
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0047	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.0217	0.0678
Schistosoma mansoni	hypothetical protein	0.004	0.0041	0.0128
Brugia malayi	CHE-14 protein	0.0042	0.0045	0.0142
Schistosoma mansoni	microtubule-associated protein tau	0.0684	0.1972	0.6156
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0047	1
Schistosoma mansoni	hypothetical protein	0.004	0.0041	0.0128
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Echinococcus multilocularis	geminin	0.0168	0.0424	0.1323
Echinococcus multilocularis	muscleblind protein	0.0148	0.0364	0.1136
Schistosoma mansoni	hypothetical protein	0.1095	0.3204	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0084
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0149	0.0466
Schistosoma mansoni	lipoxygenase	0.0117	0.0271	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0074	0.023
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.005	0.0156
Treponema pallidum	fructose-bisphosphate aldolase	0.029	0.0789	0.6619
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0095	0.0295
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0027	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0024	0.0074
Onchocerca volvulus	Huntingtin homolog	0.0121	0.0284	1
Schistosoma mansoni	patched 1	0.0042	0.0045	0.0142
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0145	0.0451
Chlamydia trachomatis	replicative DNA helicase	0.0383	0.1069	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0117	0.0271	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0084
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0149	0.0466
Onchocerca volvulus		0.0036	0.0027	0.0946
Brugia malayi	MH2 domain containing protein	0.0118	0.0275	0.0858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0084
Schistosoma mansoni	hypothetical protein	0.0035	0.0024	0.0074
Loa Loa (eye worm)	hypothetical protein	0.011	0.0249	0.0776
Leishmania major	hypothetical protein, conserved	0.0036	0.0027	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Schistosoma mansoni	hypothetical protein	0.0168	0.0424	0.1323
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.0249	0.0776
Giardia lamblia	Fructose-bisphosphate aldolase	0.029	0.0789	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.0249	0.0776
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.005	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0084
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.0383	0.1069	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0024	0.0074
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.0213	0.0664
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0024	0.0074
Schistosoma mansoni	hypothetical protein	0.0168	0.0424	0.1323
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.0383	0.1069	0.3176
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0027	1
Onchocerca volvulus		0.0058	0.0095	0.3326
Brugia malayi	RNA binding protein	0.0076	0.0149	0.0466
Schistosoma mansoni	hypothetical protein	0.004	0.0041	0.0128
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0027	0.0084
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0117	0.0271	0.0845
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0045	0.0244
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0027	1
Echinococcus granulosus	geminin	0.0168	0.0424	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0213	0.0664
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0024	0.0074
Schistosoma mansoni	hypothetical protein	0.0075	0.0145	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0364	0.1136
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Onchocerca volvulus		0.0036	0.0027	0.0946
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0144	0.0351	0.1095
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0149	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0084
Echinococcus granulosus	histone acetyltransferase KAT2B	0.014	0.0339	0.1057
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0149	0.0466
Schistosoma mansoni	Replicative DNA helicase	0.0383	0.1069	0.3337
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0804	0.2332	0.7278
Brugia malayi	TAR-binding protein	0.0076	0.0149	0.0466
Brugia malayi	beta-lactamase family protein	0.0036	0.0027	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0074
Echinococcus multilocularis	tumor protein p63	0.0408	0.1144	0.3571
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0024	0.0074
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0047	0.0258
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0142	0.0344	0.3047
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0149	0.0466
Echinococcus multilocularis	protein patched	0.0042	0.0045	0.0142
Echinococcus granulosus	expressed conserved protein	0.0092	0.0195	0.0608
Echinococcus granulosus	muscleblind protein	0.0148	0.0364	0.1136
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.1095	0.3204	1
Schistosoma mansoni	lipoxygenase	0.0082	0.0165	0.0515
Loa Loa (eye worm)	acetyltransferase	0.0144	0.0351	0.1095
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.029	0.0789	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0045	0.0142
Echinococcus multilocularis	expressed conserved protein	0.0092	0.0195	0.0608
Mycobacterium leprae	Conserved hypothetical protein	0.113	0.3309	1
Mycobacterium ulcerans	recombinase A	0.0107	0.0241	0.2052
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0099	0.0309
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.0604	0.0579
Loa Loa (eye worm)	twinkle helicase	0.0109	0.0248	0.0775
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.005	0.0156
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0098	0.0213	0.2345
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.011	0.0249	0.0776
Mycobacterium leprae	RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN].	0.0107	0.0241	0.0652
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0047	0.0258
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0142	0.0344	0.0318
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.0776	0.2424
Echinococcus multilocularis	microtubule associated protein 2	0.0684	0.1972	0.6156
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0027	0.0084
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0095	0.0295
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0024	0.0074
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.0213	0.0664
Echinococcus granulosus	GPCR family 2	0.0035	0.0024	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0284	0.0887
Entamoeba histolytica	hypothetical protein	0.0043	0.005	0.0188
Loa Loa (eye worm)	hypothetical protein	0.006	0.0099	0.0309
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0047	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0142
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0045	0.0142
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.0364	0.1136
Onchocerca volvulus		0.006	0.0099	0.3483
Treponema pallidum	replicative DNA helicase (dnaB)	0.0383	0.1069	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0036	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.0338	0.1056
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0142	0.0344	0.0968
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0027	0.0084
Entamoeba histolytica	hypothetical protein	0.0043	0.005	0.0188
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.0383	0.1069	1
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0063	0.0197
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0027	0.0084
Brugia malayi	hypothetical protein	0.0121	0.0284	0.0887
Echinococcus granulosus	tumor protein p63	0.0408	0.1144	0.3571
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.1095	0.3204	1
Brugia malayi	hypothetical protein	0.0286	0.0776	0.2424
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.0776	0.2424
Brugia malayi	acetyltransferase, GNAT family protein	0.0144	0.0351	0.1095
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0149	0.0466
Brugia malayi	indoleamine 2,3-dioxygenase	0.1095	0.3204	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.0213	0.0664
Entamoeba histolytica	hypothetical protein	0.0043	0.005	0.0188
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.029	0.0789	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0149	0.0466
Schistosoma mansoni	hypothetical protein	0.0035	0.0024	0.0074
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0024	0.0074
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.0275	0.0858
Schistosoma mansoni	hypothetical protein	0.0035	0.0024	0.0074
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0024	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0084
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0149	0.0466
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0149	0.0466
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0047	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0027	0.0084
Echinococcus granulosus	microtubule associated protein 2	0.0684	0.1972	0.6156
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.029	0.0789	1
Brugia malayi	Muscleblind-like protein	0.0148	0.0364	0.1136
Brugia malayi	beta-lactamase	0.0036	0.0027	0.0084
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.0338	0.1056
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.0275	0.0858
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0284	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0145	0.0451
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0024	0.0074
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0045	0.0142
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0149	0.0466
Brugia malayi	beta-lactamase family protein	0.0036	0.0027	0.0084
Schistosoma mansoni	hypothetical protein	0.0043	0.005	0.0156
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0149	0.0466

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant 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 (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference

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: CHEMBL1610090

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 1458440