TDR Targets

Basic information

Technical information

TDR Targets ID: 79861
Name: 1-(4-bromophenyl)-7,8-dimethoxy-3-methyl-5H-2 ,3-benzodiazepine-4-thione
MW: 405.309 | Formula: C18H17BrN2O2S
H donors: 0 H acceptors: 0 LogP: 4.03 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)CC(=S)N(N=C2c1ccc(cc1)Br)C
InChi: 1S/C18H17BrN2O2S/c1-21-17(24)9-12-8-15(22-2)16(23-3)10-14(12)18(20-21)11-4-6-13(19)7-5-11/h4-8,10H,9H2,1-3H3
InChiKey: FHRHPTYEYBZECA-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

No synonyms found for this compound

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
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0017	0.0411	0.0119
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0017	0.0411	0.1157
Echinococcus granulosus	FTZ F1 alpha	0.0017	0.0411	0.0119
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0017	0.0411	0.0131
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0017	0.0411	0.0119
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017	0.0411	0.0411
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0017	0.0411	0.0131
Loa Loa (eye worm)	steroid hormone receptor	0.0017	0.0411	0.1157
Brugia malayi	flavodoxin family protein	0.0026	0.129	1
Leishmania major	p450 reductase, putative	0.0026	0.129	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0017	0.0411	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0026	0.129	0.129
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0017	0.0411	0.1157
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0026	0.129	0.5
Giardia lamblia	Hypothetical protein	0.0023	0.0994	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0017	0.0411	0.0119
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0017	0.0411	0.1157
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0017	0.0411	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0017	0.0411	0.1157
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0411	0.1157
Brugia malayi	photoreceptor-specific nuclear receptor	0.0017	0.0411	0.1157
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0026	0.129	0.1025
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0026	0.129	0.1131
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0411	0.1157
Onchocerca volvulus	Protein ultraspiracle homolog	0.0017	0.0411	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.129	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0411	0.0119
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.129	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.129	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0026	0.129	0.1025
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0104	0.9091	1
Onchocerca volvulus	Bile acid receptor homolog	0.0017	0.0411	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0017	0.0411	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Schistosoma mansoni	coup transcription factor	0.0017	0.0411	0.0411
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0017	0.0411	0.0411
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0026	0.129	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0017	0.0411	0.1157
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0017	0.0411	0.0131
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0017	0.0411	0.1157
Trypanosoma cruzi	p450 reductase, putative	0.0026	0.129	0.5
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0026	0.129	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0411	0.0119
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0026	0.129	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.129	0.5
Brugia malayi	nuclear hormone receptor	0.0017	0.0411	0.1157
Plasmodium falciparum	nitric oxide synthase, putative	0.0026	0.129	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.129	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0017	0.0411	0.0411
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0017	0.0411	0.1157
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0017	0.0411	0.0411
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0016	0.0296	0.0296
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0017	0.0411	0.0131
Brugia malayi	ecdysteroid receptor	0.0017	0.0411	0.1157
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0017	0.0411	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0026	0.129	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0017	0.0411	0.0411
Brugia malayi	steroid hormone receptor	0.0017	0.0411	0.1157
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0017	0.0411	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0017	0.0411	0.1157
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0026	0.129	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0017	0.0411	0.0119
Schistosoma mansoni	retinoic acid receptor RXR	0.0113	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.129	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Brugia malayi	Steroid receptor seven-up type 2	0.0017	0.0411	0.1157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0017	0.0411	0.1157
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0411	0.0131
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0017	0.0411	0.1157
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0411	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0411	0.1157
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0017	0.0411	0.0411
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.129	1
Echinococcus multilocularis	FTZ F1 alpha	0.0017	0.0411	0.0131
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0026	0.129	0.1131
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0017	0.0411	0.0131
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0411	0.1157
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0017	0.0411	0.1157
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0411	0.0411
Chlamydia trachomatis	sulfite reductase	0.0016	0.0296	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0017	0.0411	0.0119
Brugia malayi	nuclear receptor NHR-88	0.0017	0.0411	0.1157
Onchocerca volvulus		0.0017	0.0411	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0411	0.1157
Giardia lamblia	Nitric oxide synthase, inducible	0.0023	0.0994	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0017	0.0411	0.0411
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0411	0.1157
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0411	0.1157
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0411	0.1157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0017	0.0411	0.1157
Schistosoma mansoni	RAR-like nuclear receptor	0.0017	0.0411	0.0411
Brugia malayi	FAD binding domain containing protein	0.0026	0.129	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0411	0.0131

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 60.4 uM	In vivo anticonvulsant activity was measured as median effective dose required to prevent tonic phase of seizure in DBA/2 mice	ChEMBL.	15027880
ED50 (functional)	= 60.4 uM	In vivo anticonvulsant activity was measured as median effective dose required to prevent tonic phase of seizure in DBA/2 mice	ChEMBL.	15027880
ED50 (functional)	= 105 uM	In vivo anticonvulsant activity was measured as median effective dose required to prevent clonic phase of seizure in DBA/2 mice	ChEMBL.	15027880
ED50 (functional)	= 105 uM	In vivo anticonvulsant activity was measured as median effective dose required to prevent clonic phase of seizure in DBA/2 mice	ChEMBL.	15027880
ED50 (functional)	= 60.4 uM kg-1	Anticonvulsant activity against audiogenic seizures in DBA/2 mice (value required to prevent tonic phases of seizures).	ChEMBL.	9719593
ED50 (functional)	= 60.4 uM kg-1	Anticonvulsant activity against audiogenic seizures in DBA/2 mice (value required to prevent tonic phases of seizures).	ChEMBL.	9719593
ED50 (functional)	= 105 uM kg-1	Anticonvulsant activity against audiogenic seizures in DBA/2 mice (value required to prevent clonic phases of seizures).	ChEMBL.	9719593
ED50 (functional)	= 105 uM kg-1	Anticonvulsant activity against audiogenic seizures in DBA/2 mice (value required to prevent clonic phases of seizures).	ChEMBL.	9719593
Rm	= 0.575	Relative lipophilicity	ChEMBL.	9719593

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: CHEMBL54891
PubChem: 10525312

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 79861