TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.277 | Formula: C21H17BrN2
H donors: 0 H acceptors: 1 LogP: 6.44 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)Cc1c(nc2n1cc(Br)cc2)c1ccccc1
InChi: 1S/C21H17BrN2/c1-15-7-9-16(10-8-15)13-19-21(17-5-3-2-4-6-17)23-20-12-11-18(22)14-24(19)20/h2-12,14H,13H2,1H3
InChiKey: ORRNJSFJCDHEPB-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.006	0.1732	0.1804
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0043	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0043	0.0044
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0043	0.008
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1732	0.1804
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0043	0.0044
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.4456	0.8407
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0043	0.0044
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0043	0.0096
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0145	0.53	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0043	0.0044
Brugia malayi	steroid hormone receptor	0.002	0.0043	0.0043
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0043	0.0096
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0043	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0043	0.0043
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0043	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0043	0.0096
Schistosoma mansoni	thyroid hormone receptor	0.0145	0.53	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0043	0.008
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1732	0.1732
Brugia malayi	Nuclear hormone receptor-like 1	0.0247	0.9602	0.9602
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0043	0.0043
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1732	0.1732
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.4456	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0043	0.008
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0043	0.008
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0043	0.008
Brugia malayi	nuclear receptor NHR-88	0.002	0.0043	0.0043
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0247	0.9602	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5265	0.5484
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0043	0.0043
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0043	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0043	0.0043
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0043	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0043	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0043	0.0044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0043	0.0044
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0043	0.008
Schistosoma mansoni	thyroid hormone receptor	0.0145	0.53	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.093	0.0969
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0043	0.008
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0043	0.008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0043	0.0044
Schistosoma mansoni	hypothetical protein	0.0125	0.4456	0.8407
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0043	0.008
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Brugia malayi	nuclear hormone receptor	0.002	0.0043	0.0043
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0043	0.008
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0043	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0043	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0043	0.0043
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0043	0.0096
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5265	0.5484
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0043	0.0043
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0043	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.0043	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0043	0.0096
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0043	0.0043
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0043	0.008
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0043	0.0096
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0043	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.5265	0.5265
Loa Loa (eye worm)	hypothetical protein	0.0246	0.9554	0.995
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0043	0.0044
Onchocerca volvulus		0.002	0.0043	0.5
Schistosoma mansoni	coup transcription factor	0.002	0.0043	0.008
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0043	0.008
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0043	0.0043
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0043	0.008
Schistosoma mansoni	hypothetical protein	0.0041	0.093	0.1755
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0043	0.0043
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0043	0.008
Brugia malayi	Nuclear hormone receptor-like 1	0.0247	0.9602	0.9602
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0043	0.0096
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.093	0.093
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0044
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0043	0.008
Brugia malayi	ecdysteroid receptor	0.002	0.0043	0.0043
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0043	0.0043

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: 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: CHEMBL1894817

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 1574969