TDR Targets

Basic information

Technical information

TDR Targets ID: 219794
Name: (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]t hiophen-3-yl)-(3-bromophenyl)methanone
MW: 350.273 | Formula: C16H16BrNOS
H donors: 1 H acceptors: 1 LogP: 5.61 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)C(=O)c1c(N)sc2c1CCCCC2
InChi: 1S/C16H16BrNOS/c17-11-6-4-5-10(9-11)15(19)14-12-7-2-1-3-8-13(12)20-16(14)18/h4-6,9H,1-3,7-8,18H2
InChiKey: AMYCIUJRLZJRRK-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-azanyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-bromophenyl)methanone
(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophen-3-yl)-(3-bromophenyl)methanone

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
Onchocerca volvulus	Matrilysin homolog	0.092	0.5887	1
Echinococcus granulosus	c4b binding protein beta chain	0.0123	0.0314	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0288	0.0376
Brugia malayi	metabotropic glutamate receptor type 2	0.0255	0.124	0.1551
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0862	0.1125
Echinococcus granulosus	C type lectin domian containing protein	0.0123	0.0314	0.0255
Onchocerca volvulus	Peroxidasin homolog	0.0512	0.3036	0.5157
Onchocerca volvulus	Poor gastrulation protein homolog	0.0128	0.0345	0.0586
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0345	0.045
Schistosoma mansoni	glutamate-cysteine ligase	0.0087	0.0061	0.0142
Brugia malayi	Animal haem peroxidase family protein	0.0512	0.3036	0.3915
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0269	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Loa Loa (eye worm)	hypothetical protein	0.0186	0.0753	0.0983
Schistosoma mansoni	peroxidasin	0.0512	0.3036	0.8509
Echinococcus granulosus	endothelin converting enzyme 1	0.0158	0.0557	0.05
Brugia malayi	pregnancy-associated plasma protein-A	0.0123	0.0314	0.0334
Plasmodium falciparum	plasmepsin IV	0.0112	0.0239	0.7037
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0301	0.156	0.1974
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0355	0.1938	0.5422
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0112	0.0239	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0512	0.3036	0.3915
Echinococcus multilocularis	peroxidasin	0.0512	0.3036	0.2993
Echinococcus multilocularis	C type lectin domian containing protein	0.0123	0.0314	0.0255
Plasmodium vivax	apical sushi protein, putative	0.0123	0.0314	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0117	0.0269	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Schistosoma mansoni	peroxidasin	0.0512	0.3036	0.8509
Plasmodium falciparum	plasmepsin VI	0.0112	0.0239	0.7037
Brugia malayi	Matrixin family protein	0.0415	0.2354	0.3018
Onchocerca volvulus		0.0123	0.0314	0.0534
Echinococcus multilocularis	c4b binding protein beta chain	0.0123	0.0314	0.0255
Onchocerca volvulus	Matrix metalloproteinase homolog	0.092	0.5887	1
Loa Loa (eye worm)	animal heme peroxidase	0.0512	0.3036	0.3963
Schistosoma mansoni	metabotropic glutamate receptor	0.0248	0.1185	0.3304
Onchocerca volvulus		0.0512	0.3036	0.5157
Echinococcus granulosus	peroxidasin	0.0512	0.3036	0.2993
Brugia malayi	Peptidase family M1 containing protein	0.015	0.0504	0.0584
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0429	0.2455	0.2409
Loa Loa (eye worm)	matrixin family protein	0.1003	0.6467	0.8443
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0288	0.0376
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0415	0.2354	0.6591
Onchocerca volvulus		0.0415	0.2354	0.3998
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0101	0.0162	0.0212
Loa Loa (eye worm)	matrixin family protein	0.092	0.5887	0.7686
Giardia lamblia	Glutamate-cysteine ligase	0.0087	0.0061	0.5
Plasmodium falciparum	apical sushi protein	0.0123	0.0314	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Loa Loa (eye worm)	animal heme peroxidase	0.0512	0.3036	0.3963
Trypanosoma brucei	gamma-glutamylcysteine synthetase	0.0087	0.0061	0.5
Brugia malayi	Matrixin family protein	0.0415	0.2354	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0112	0.0239	0.3594
Onchocerca volvulus	Matrilysin homolog	0.0415	0.2354	0.3998
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Onchocerca volvulus		0.0512	0.3036	0.5157
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0269	0.0351
Onchocerca volvulus		0.0123	0.0314	0.0534
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0158	0.0557	0.0654
Schistosoma mansoni	hypothetical protein	0.0588	0.3566	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Loa Loa (eye worm)	animal heme peroxidase	0.0512	0.3036	0.3963
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Brugia malayi	Matrixin family protein	0.0415	0.2354	0.3018
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0505	0.2986	0.385
Brugia malayi	hypothetical protein	0.0512	0.3036	0.3915
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0269	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0415	0.2354	0.3073
Onchocerca volvulus	Peroxidasin homolog	0.0512	0.3036	0.5157
Onchocerca volvulus	Peroxidase homolog	0.0512	0.3036	0.5157
Loa Loa (eye worm)	hypothetical protein	0.028	0.1412	0.1844
Brugia malayi	Animal haem peroxidase family protein	0.0512	0.3036	0.3915
Onchocerca volvulus		0.0123	0.0314	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0248	0.1185	0.1131
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Schistosoma mansoni	cathepsin D (A01 family)	0.0309	0.1612	0.4505
Loa Loa (eye worm)	matrix metalloproteinase	0.0415	0.2354	0.3073
Echinococcus multilocularis	endothelin converting enzyme 1	0.0158	0.0557	0.05
Loa Loa (eye worm)	blistered cuticle protein 3	0.0512	0.3036	0.3963
Onchocerca volvulus		0.0123	0.0314	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0557	0.0728
Onchocerca volvulus	Chorion peroxidase homolog	0.0512	0.3036	0.5157
Loa Loa (eye worm)	glutamate-cysteine ligase	0.0087	0.0061	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0557	0.0728
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0112	0.0239	0.018
Loa Loa (eye worm)	animal heme peroxidase	0.0512	0.3036	0.3963
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0429	0.2455	0.2409
Onchocerca volvulus	Peroxidase homolog	0.0512	0.3036	0.5157
Echinococcus granulosus	GPCR family 3 C terminal	0.0128	0.0345	0.0286
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Brugia malayi	GCC2 and GCC3 family protein	0.0123	0.0314	0.0334
Echinococcus granulosus	expressed protein	0.0566	0.3413	0.3373
Onchocerca volvulus		0.0123	0.0314	0.0534
Toxoplasma gondii	peptidase family M13 protein	0.0158	0.0557	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0239	0.0312
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1508	1	1
Toxoplasma gondii	rhoptry neck protein RON9	0.0123	0.0314	0.5107
Onchocerca volvulus		0.0123	0.0314	0.0534
Loa Loa (eye worm)	glutamate receptor	0.0182	0.0723	0.0943
Onchocerca volvulus		0.0512	0.3036	0.5157
Onchocerca volvulus		0.0123	0.0314	0.0534
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.1173	0.7659	1
Echinococcus multilocularis	expressed protein	0.0566	0.3413	0.3373
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0658	0.4053	0.5292
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0248	0.1185	0.1131
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Schistosoma mansoni	metabotropic glutamate receptor	0.0255	0.124	0.3458
Loa Loa (eye worm)	hypothetical protein	0.0429	0.2455	0.3205
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0288	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Schistosoma mansoni	c4b-binding protein beta chain	0.0123	0.0314	0.0856
Loa Loa (eye worm)	hypothetical protein	0.0505	0.2986	0.3898
Onchocerca volvulus		0.0123	0.0314	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Echinococcus granulosus	aminopeptidase N	0.015	0.0504	0.0446
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0505	0.2986	1
Plasmodium falciparum	plasmepsin II	0.0112	0.0239	0.7037
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Brugia malayi	Hemopexin family protein	0.0588	0.3566	0.4613
Onchocerca volvulus		0.015	0.0504	0.0857
Leishmania major	gamma-glutamylcysteine synthetase, putative	0.0087	0.0061	0.5
Toxoplasma gondii	rhoptry neck protein RON1	0.0123	0.0314	0.5107
Brugia malayi	Peroxidasin	0.0512	0.3036	0.3915
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Schistosoma mansoni	memapsin-2 (A01 family)	0.0223	0.1014	0.2824
Echinococcus multilocularis	aminopeptidase N	0.015	0.0504	0.0446
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0466	0.2715	0.3545
Brugia malayi	Receptor family ligand binding region containing protein	0.1173	0.7659	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0112	0.0239	0.018
Onchocerca volvulus	Dual oxidase homolog	0.0512	0.3036	0.5157
Loa Loa (eye worm)	hypothetical protein	0.0255	0.1238	0.1617
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0557	0.0728
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0117	0.0269	0.0351
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0112	0.0239	0.0644
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0158	0.0557	0.1539
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0288	0.0376
Plasmodium vivax	aspartyl proteinase, putative	0.0112	0.0239	0.7037
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0393	0.2198	0.2813
Mycobacterium ulcerans	hydrolase	0.0505	0.2986	1
Brugia malayi	Sushi domain	0.0123	0.0314	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0314	0.041
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0375	0.2077	0.2654
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0141	0.0438	0.1205
Schistosoma mansoni	cathepsin D (A01 family)	0.0309	0.1612	0.4505
Schistosoma mansoni	hypothetical protein	0.0128	0.0345	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0128	0.0345	0.0586
Brugia malayi	Matrixin family protein	0.0415	0.2354	0.3018
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0179	0.0706	0.1958
Brugia malayi	Animal haem peroxidase family protein	0.0512	0.3036	0.3915
Loa Loa (eye worm)	hypothetical protein	0.0415	0.2354	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0288	0.0376
Onchocerca volvulus		0.0123	0.0314	0.0534
Trypanosoma cruzi	gamma-glutamylcysteine synthetase, putative	0.0087	0.0061	0.5
Brugia malayi	Angiotensin-converting enzyme family protein	0.0658	0.4053	0.5254
Loa Loa (eye worm)	hypothetical protein	0.0415	0.2354	0.3073
Trypanosoma cruzi	gamma-glutamylcysteine synthetase, putative	0.0087	0.0061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0112	0.0239	0.0312
Brugia malayi	Matrixin family protein	0.1003	0.6467	0.8431
Plasmodium falciparum	plasmepsin I	0.0112	0.0239	0.7037
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0128	0.0345	0.0286
Brugia malayi	Animal haem peroxidase family protein	0.0512	0.3036	0.3915
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0273	0.1366	0.1313
Onchocerca volvulus		0.0588	0.3566	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0319	0.0416
Brugia malayi	Blistered cuticle protein 3	0.0512	0.3036	0.3915
Onchocerca volvulus		0.0123	0.0314	0.0534
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0123	0.0314	0.041
Toxoplasma gondii	aspartyl protease ASP1	0.0112	0.0239	0.3594
Mycobacterium leprae	PROBABLE HYDROLASE	0.0505	0.2986	1
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0269	0.0351
Loa Loa (eye worm)	glutamate receptor	0.0375	0.2077	0.2712
Brugia malayi	hypothetical protein	0.0123	0.0314	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0512	0.3036	0.3963
Brugia malayi	Peptidase family M13 containing protein	0.0158	0.0557	0.0654
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0288	0.0376
Plasmodium vivax	plasmepsin IV, putative	0.0112	0.0239	0.7037

Activities

Activity type	Activity value	Assay description	Source	Reference
AE Score (functional)	= 78 %	Allosteric enhancer activity score measured by its ability to stabilize the agonist-receptor-G protein ternary complex at a concentration of 100 microM	ChEMBL.	11784142
AE Score (functional)	= 78 %	Allosteric enhancer activity score measured by its ability to stabilize the agonist-receptor-G protein ternary complex at a concentration of 100 microM	ChEMBL.	11784142
Inhibition (binding)	= 7 %	Inhibition of [3H]-CPX binding to membrane of CHO-K cells stably expressing human adenosine A1 receptors.	ChEMBL.	11784142
Inhibition (binding)	= 7 %	Inhibition of [3H]-CPX binding to membrane of CHO-K cells stably expressing human adenosine A1 receptors.	ChEMBL.	11784142

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: CHEMBL338585
PubChem: 10948088

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 219794