TDR Targets

Basic information

Technical information

TDR Targets ID: 143023
Name: 11-amino-9-methyl-8,9-dihydro-7H-[1]benzothio lo[2,3-b]quinolin-10-one
MW: 282.36 | Formula: C16H14N2OS
H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCc2c(C1=O)c(N)c1c(n2)sc2c1cccc2
InChi: 1S/C16H14N2OS/c1-8-6-7-10-13(15(8)19)14(17)12-9-4-2-3-5-11(9)20-16(12)18-10/h2-5,8H,6-7H2,1H3,(H2,17,18)
InChiKey: KCFSPKSSRQDYFQ-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

11-amino-9-methyl-8,9-dihydro-7H-benzothiopheno[2,3-b]quinolin-10-one
11-azanyl-9-methyl-8,9-dihydro-7H-[1]benzothiolo[2,3-b]quinolin-10-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	GABA-A receptor; anion channel	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	434 aa	26.7 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	GABA-A receptor; anion channel	467 aa	454 aa	29.5 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	GABA-A receptor; anion channel	467 aa	375 aa	21.9 %
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	GABA-A receptor; anion channel	467 aa	479 aa	29.2 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	GABA-A receptor; anion channel	467 aa	418 aa	19.6 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	435 aa	29.7 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	447 aa	25.7 %
Echinococcus multilocularis	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	478 aa	28.7 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	GABA-A receptor; anion channel	467 aa	379 aa	19.3 %
Echinococcus multilocularis	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
Brugia malayi	Cation transporter family protein	GABA-A receptor; anion channel	467 aa	453 aa	28.5 %
Echinococcus granulosus	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	439 aa	29.6 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	441 aa	33.8 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	461 aa	27.8 %
Onchocerca volvulus	Large subunit GTPase 1 homolog	GABA-A receptor; anion channel	467 aa	496 aa	26.0 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	446 aa	28.0 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	468 aa	28.6 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	454 aa	30.4 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	GABA-A receptor; anion channel	467 aa	384 aa	19.5 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	446 aa	29.1 %
Echinococcus granulosus	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	494 aa	25.5 %
Onchocerca volvulus	Eukaryotic initiation factor 4A-III homolog	GABA-A receptor; anion channel	467 aa	453 aa	26.9 %
Onchocerca volvulus	Gamma-aminobutyric acid receptor subunit beta homolog	GABA-A receptor; anion channel	467 aa	433 aa	34.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1557	0.541
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0072	0.2878	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.6568	0.5
Echinococcus multilocularis	geminin	0.0186	1	1
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.0963	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1924	0.6686
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0537	0.1865
Schistosoma mansoni	hypothetical protein	0.0186	1	1
Echinococcus multilocularis	lamin dm0	0.0057	0.1924	0.1871
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1557	0.541
Toxoplasma gondii	aldehyde dehydrogenase	0.0131	0.6568	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2562	0.214
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0072	0.2878	0.2831
Schistosoma mansoni	intermediate filament proteins	0.0057	0.1924	0.1466
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0072	0.2878	0.2474
Brugia malayi	intermediate filament protein	0.0057	0.1924	0.6362
Echinococcus granulosus	lamin	0.0057	0.1924	0.1871
Schistosoma mansoni	lamin	0.0057	0.1924	0.1466
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2562	0.214
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0537	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1858	0.6457
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0066	0.0228
Loa Loa (eye worm)	RNA binding protein	0.0067	0.2562	0.8903
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.2878	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.2562	0.8903
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0131	0.6568	0.6545
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2562	0.214
Echinococcus multilocularis	lamin	0.0057	0.1924	0.1871
Echinococcus granulosus	intermediate filament protein	0.0057	0.1924	0.1871
Schistosoma mansoni	aldehyde dehydrogenase	0.0131	0.6568	0.6373
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.2878	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0057	0.1924	0.6686
Brugia malayi	TAR-binding protein	0.0067	0.2562	0.8795
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.2562	0.8795
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0031	0.0256	0.0891
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.2878	0.5
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0072	0.2878	0.5
Schistosoma mansoni	lamin	0.0057	0.1924	0.1466
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.6568	0.5
Onchocerca volvulus		0.0057	0.1924	0.5
Brugia malayi	RNA binding protein	0.0067	0.2562	0.8795
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0131	0.6568	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0057	0.1924	0.6362
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0131	0.6568	0.6545
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0057	0.1924	0.6686
Schistosoma mansoni	aldehyde dehydrogenase	0.0131	0.6568	0.6373
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1557	0.4961
Echinococcus granulosus	lamin dm0	0.0057	0.1924	0.1871
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2562	0.214
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.0963	0.0904
Schistosoma mansoni	hypothetical protein	0.0186	1	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0072	0.2878	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.6568	0.5
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0072	0.2878	0.2831
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0131	0.6568	1
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.2562	0.2513
Echinococcus multilocularis	musashi	0.0057	0.1924	0.1871
Echinococcus granulosus	tar DNA binding protein	0.0067	0.2562	0.2513
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2562	0.214
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1557	0.4961
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.2562	0.8903
Onchocerca volvulus		0.0057	0.1924	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= 0 %	Percent change in variable interval unpunished responding phase (VI) after administration of 20 mg/Kg oral dose in rat Geller-Seifter test.	ChEMBL.	No reference
Change (functional)	= 30 %	Percent change in punished responding phase (FR) after administration of 20 mg/Kg oral dose in rat Geller-Seifter test	ChEMBL.	No reference
IC50 (binding)	uM	Inhibition of [3H]-flunitrazepam binding to GABA-A receptor	ChEMBL.	No reference
IC50 (binding)	0 uM	Inhibition of [3H]-flunitrazepam binding to GABA-A receptor	ChEMBL.	No reference
IC50 (binding)	= 0.46 uM	In vitro inhibition of [35S]-t-butyl-bicyclophosphorothionate (TBPS) binding to Gamma-aminobutyric-acid A (GABA-A) receptor	ChEMBL.	No reference
IC50 (binding)	= 0.46 uM	In vitro inhibition of [35S]-t-butyl-bicyclophosphorothionate (TBPS) binding to Gamma-aminobutyric-acid A (GABA-A) receptor	ChEMBL.	No reference
Nr/N (functional)	= 5	Number of animals responding to the above phases out of 6 tested, expressed as Nr/N	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: CHEMBL86612
PubChem: 10333982

Bibliographic References

No literature references available for this target.

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Detailed information for compound 143023