TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.32 | Formula: C21H21BrN4O4
H donors: 1 H acceptors: 2 LogP: 3.32 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)N/N=C/1\C(=O)N(c2c1cc(Br)cc2)CN1CCOCC1
InChi: 1S/C21H21BrN4O4/c1-29-16-5-2-14(3-6-16)20(27)24-23-19-17-12-15(22)4-7-18(17)26(21(19)28)13-25-8-10-30-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,24,27)/b23-19-
InChiKey: CIWYDKKMUPZLJH-NMWGTECJSA-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	MET proto-oncogene, receptor tyrosine kinase	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1817	0.1817
Echinococcus granulosus	plexin a4	0.0025	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.5456	0.5456
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.5456	0.5456
Schistosoma mansoni	coup transcription factor	0.0018	0.5456	0.7268
Brugia malayi	Plexin repeat family protein	0.0021	0.7507	0.7507
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.5456	0.5456
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.5456	0.5456
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.5456	0.5456
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.5456	0.5456
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.5456	0.7268
Schistosoma mansoni	plexin	0.0021	0.7507	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.5456	0.5456
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.5456	0.5456
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Schistosoma mansoni	hypothetical protein	0.0012	0.1817	0.242
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.5456	0.7268
Brugia malayi	steroid hormone receptor	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0021	0.7507	0.7507
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.5456	0.5456
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.5456	0.7268
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.5456	0.7268
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.5456	0.5456
Loa Loa (eye worm)	plexin A	0.0025	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.5456	0.5456
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.5456	0.7268
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.5456	0.5456
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.5456	0.5456
Brugia malayi	nuclear receptor NHR-88	0.0018	0.5456	0.5456
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.5456	0.5456
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.5456	0.7268
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.5456	0.5456
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.5456	0.5456
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.5456	0.5456
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.5456	0.5456
Brugia malayi	ecdysteroid receptor	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.5456	0.7268
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.5456	0.5456
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.5456	0.5456
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.5456	0.7268
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.5456	0.5456
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.5456	0.5456
Echinococcus multilocularis	plexin a4	0.0025	1	1
Onchocerca volvulus		0.0021	0.7507	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.5456	0.5456
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.5456	0.7268
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.5456	0.5456
Schistosoma mansoni	plexin	0.0012	0.1817	0.242
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.5456	0.5456
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.5456	0.5456
Brugia malayi	nuclear hormone receptor	0.0018	0.5456	0.5456
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.5456	0.5456
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.5456	0.7268
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.5456	0.5456
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.5456	0.5456
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.5456	0.7268
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.5456	0.5456
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.5456	0.7268
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456
Loa Loa (eye worm)	hypothetical protein	0.0018	0.5456	0.5456

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.2 uM	Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA	ChEMBL.	21561768
Inhibition (binding)	= 73.6 %	Inhibition of purified c-Met using poly(glu,tyr) as substrate at 10 uM after 60 mins by ELISA	ChEMBL.	21561768

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: CHEMBL1779090

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1561811