TDR Targets

Basic information

Technical information

TDR Targets ID: 1317893
Name: 3-bromo-N-thiochroman-4-ylbenzamide
MW: 348.257 | Formula: C16H14BrNOS
H donors: 1 H acceptors: 1 LogP: 4.06 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)C(=O)NC1CCSc2c1cccc2
InChi: 1S/C16H14BrNOS/c17-12-5-3-4-11(10-12)16(19)18-14-8-9-20-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2,(H,18,19)
InChiKey: AKZFRBCOFKVCHD-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

3-bromo-N-thiochroman-4-yl-benzamide
3-bromo-N-(4-thiochromanyl)benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0243	0.0619
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0293	0.0744
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0729	0.1852
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0079	0.125	1
Brugia malayi	MH1 domain containing protein	0.0033	0.0243	0.0243
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0027	0.0123	0.0981
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0293	0.0744
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0078	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0033	0.0243	0.0619
Loa Loa (eye worm)	transcription factor SMAD2	0.0482	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0033	0.0243	0.0167
Loa Loa (eye worm)	Smad1	0.0033	0.0243	0.0167
Brugia malayi	hypothetical protein	0.0169	0.3198	0.3198
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0079	0.125	0.3176
Entamoeba histolytica	hypothetical protein	0.0035	0.0293	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	0.4408
Loa Loa (eye worm)	TAR-binding protein	0.0203	0.3935	0.3887
Echinococcus multilocularis	Smad4	0.0033	0.0243	0.0619
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0729	0.1852
Toxoplasma gondii	hypothetical protein	0.0027	0.0123	0.0981
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0052	0.0657	0.2319
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0152	0.2835	0.5
Brugia malayi	RNA binding protein	0.0203	0.3935	0.3935
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0033	0.0243	0.0619
Echinococcus multilocularis	smad	0.0033	0.0243	0.0619
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.3935	1
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.3935	1
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0243	0.0619
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0079	0.125	0.3176
Loa Loa (eye worm)	MH1 domain-containing protein	0.0033	0.0243	0.0167
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0152	0.2835	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0729	0.0656
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0079	0.125	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0729	0.1852
Schistosoma mansoni	peptidase Clp (S14 family)	0.0079	0.125	0.3176
Brugia malayi	TAR-binding protein	0.0203	0.3935	0.3935
Brugia malayi	RNA recognition motif domain containing protein	0.0203	0.3935	0.3935
Brugia malayi	hypothetical protein	0.0035	0.0293	0.0293
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.3935	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0203	0.3935	0.3887
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0293	0.5
Schistosoma mansoni	smad	0.0033	0.0243	0.0619
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0152	0.2835	1
Schistosoma mansoni	Smad4	0.0033	0.0243	0.0619
Echinococcus granulosus	smad	0.0033	0.0243	0.0619
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.0123	0.0981
Echinococcus multilocularis	tar DNA binding protein	0.0203	0.3935	1
Echinococcus granulosus	tar DNA binding protein	0.0203	0.3935	1
Brugia malayi	hypothetical protein	0.0025	0.0078	0.0078
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0052	0.0657	0.167
Loa Loa (eye worm)	RNA binding protein	0.0203	0.3935	0.3887
Schistosoma mansoni	hypothetical protein	0.0035	0.0293	0.0744
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0078	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0078	0.0625
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0079	0.125	1
Brugia malayi	Smad1	0.0033	0.0243	0.0243
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.3935	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0052	0.0657	0.2319
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0078	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0293	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0033	0.0243	0.0619
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0152	0.2835	1
Brugia malayi	Probable ClpP-like protease	0.0079	0.125	0.125
Echinococcus granulosus	peptidase Clp S14 family	0.0052	0.0657	0.167
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0293	0.0744
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0729	0.1852
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0729	0.1852
Mycobacterium ulcerans	hypothetical protein	0.0152	0.2835	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0079	0.125	0.4408
Loa Loa (eye worm)	MH2 domain-containing protein	0.0482	1	1
Brugia malayi	MH2 domain containing protein	0.0033	0.0243	0.0243
Brugia malayi	MH2 domain containing protein	0.0033	0.0243	0.0243
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0052	0.0657	0.2319
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0033	0.0243	0.0619
Entamoeba histolytica	hypothetical protein	0.0035	0.0293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0169	0.3198	0.3144
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0729	0.0729
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.3935	1
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0243	0.0619
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0729	0.1852
Onchocerca volvulus		0.0169	0.3198	0.5
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0027	0.0123	0.0433
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0033	0.0243	0.0619
Echinococcus granulosus	Smad4	0.0033	0.0243	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0079	0.125	0.1181
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0729	0.1852
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0078	0.0625
Leishmania major	hypothetical protein, conserved	0.0025	0.0078	0.5
Brugia malayi	MH1 domain containing protein	0.0033	0.0243	0.0243
Mycobacterium tuberculosis	Probable aminotransferase	0.0152	0.2835	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0078	0.0625
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	0.4408
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0079	0.125	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0078	0.0625

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.7865 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)	50.1187 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1472596

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 1317893