TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.349 | Formula: C25H20BrN3O2
H donors: 0 H acceptors: 2 LogP: 4.81 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)C(c1c(Br)cnn(c1=O)Cc1cccc2c1cccc2)C#N
InChi: 1S/C25H20BrN3O2/c1-2-31-20-12-10-18(11-13-20)22(14-27)24-23(26)15-28-29(25(24)30)16-19-8-5-7-17-6-3-4-9-21(17)19/h3-13,15,22H,2,16H2,1H3
InChiKey: HOZJVMDHCRALSN-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	melanin-concentrating hormone receptor 1	Starlite/ChEMBL	No references
Homo sapiens	neuropeptides B/W receptor 1	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
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	neuropeptides B/W receptor 1	328 aa	296 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear hormone receptor	0.002	0.0241	0.0243
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0142	0.0143
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0241	0.011
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0241	0.0243
Schistosoma mansoni	coup transcription factor	0.002	0.0241	0.1188
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0241	0.1188
Trypanosoma cruzi	hypothetical protein, conserved	0.0016	0.0132	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0241	0.0243
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0241	0.0129
Trypanosoma cruzi	Rab-like 5, small G protein	0.0016	0.0132	0.5
Plasmodium vivax	ras-related protein Rab-5A, putative	0.0016	0.0132	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0241	0.0243
Schistosoma mansoni	hypothetical protein	0.0016	0.0142	0.0102
Schistosoma mansoni	hypothetical protein	0.0016	0.0142	0.0102
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0241	0.1188
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Brugia malayi	RAB, member of RAS oncogene family-like 5	0.0016	0.0132	0.0133
Schistosoma mansoni	metabotropic glutamate receptor	0.0021	0.0274	0.1554
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0241	0.1188
Brugia malayi	hypothetical protein	0.0247	0.6597	0.6643
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0241	0.0111
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0241	0.1188
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0241	0.0243
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0241	0.1188
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0241	0.1188
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0241	0.0243
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0241	0.0129
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0241	0.011
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0241	0.1188
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0206	0.5444	0.5482
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0241	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0316	0.8517	0.8576
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0142	0.001
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0039	0.0772	0.0777
Echinococcus granulosus	GPCR family 2	0.0016	0.0142	0.0009
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0241	0.0243
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0171	0.448	0.4406
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0241	0.0243
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0241	0.0243
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0241	0.0243
Brugia malayi	sulfakinin receptor protein	0.0247	0.6597	0.6643
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0036	0.069	0.0566
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.066	0.0664
Onchocerca volvulus		0.002	0.0241	0.0129
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0241	0.0111
Trichomonas vaginalis	GTP binding protein rare7l, putative	0.0016	0.0132	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0241	0.0111
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0241	0.0243
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0052	0.1158	0.1046
Loa Loa (eye worm)	glutamate receptor	0.0017	0.0163	0.0164
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1106	0.1114
Brugia malayi	nuclear receptor NHR-88	0.002	0.0241	0.0243
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0241	0.1188
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0241	0.0111
Loa Loa (eye worm)	glutamate receptor	0.0043	0.0883	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0247	0.6597	0.6643
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0241	0.0243
Brugia malayi	Protein kinase domain containing protein	0.0366	0.9931	1
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0241	0.1188
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0241	0.0111
Entamoeba histolytica	hypothetical protein	0.0016	0.0132	0.5
Leishmania major	hypothetical protein, conserved	0.0016	0.0132	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0142	0.0143
Trichomonas vaginalis	hypothetical protein	0.0016	0.0132	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0132	0.0133
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.0366	0.9931	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0241	0.011
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0048	0.1046	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0142	0.0009
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0241	0.011
Entamoeba histolytica	hypothetical protein	0.0016	0.0132	0.5
Brugia malayi	hypothetical protein	0.0016	0.0132	0.0133
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0043	0.0883	0.0889
Leishmania major	hypothetical protein, conserved	0.0016	0.0132	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0016	0.0132	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0241	0.0243
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0241	0.0111
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0241	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0241	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0035	0.066	0.0664
Trypanosoma brucei	Rab-like 5, small G protein	0.0016	0.0132	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0142	0.0102
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0241	0.011
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0241	0.011
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0052	0.1158	0.1039
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0241	0.1188
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0142	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0241	0.0243
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0241	0.1188
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.0366	0.9931	1
Brugia malayi	Ras-related protein ypt4	0.0016	0.0132	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0241	0.0243
Trypanosoma cruzi	hypothetical protein, conserved	0.0016	0.0132	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0316	0.8517	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0241	0.011
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1106	0.1114
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0171	0.448	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0132	0.0133
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0241	0.011
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0241	0.0243
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0241	0.0243
Loa Loa (eye worm)	hypothetical protein	0.002	0.0241	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0241	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0241	0.0243
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0241	0.0243
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0142	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0132	0.0133
Plasmodium falciparum	ras-related protein Rab-5A	0.0016	0.0132	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0142	0.0102
Brugia malayi	metabotropic glutamate receptor type 2	0.0021	0.0274	0.0276
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0241	0.1188
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0142	0.001
Brugia malayi	steroid hormone receptor	0.002	0.0241	0.0243
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0241	0.011
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0036	0.069	0.057
Schistosoma mansoni	metabotropic glutamate receptor	0.0036	0.069	0.6108
Schistosoma mansoni	hypothetical protein	0.0035	0.066	0.5771
Loa Loa (eye worm)	hypothetical protein	0.0206	0.5444	0.5482
Trypanosoma cruzi	hypothetical protein, conserved	0.0016	0.0132	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0241	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1158	0.1166
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0241	0.0111
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0241	0.0111
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0241	0.0243
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0241	0.0243
Brugia malayi	ecdysteroid receptor	0.0316	0.8517	0.8576

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0.4 uM	PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	0.4 uM	PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (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: CHEMBL2000276

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 1649934