TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.56 | Formula: C28H27N7O2
H donors: 3 H acceptors: 4 LogP: 4.42 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)Nc1cccc(c1)CNc1ncnc2c1cnn2CCc1ccccc1
InChi: 1S/C28H27N7O2/c1-37-24-12-10-22(11-13-24)33-28(36)34-23-9-5-8-21(16-23)17-29-26-25-18-32-35(27(25)31-19-30-26)15-14-20-6-3-2-4-7-20/h2-13,16,18-19H,14-15,17H2,1H3,(H,29,30,31)(H2,33,34,36)
InChiKey: RSOXRWXHLJMULT-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	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	ret proto-oncogene	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320

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
Schistosoma mansoni	thyroid hormone receptor	0.0365	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0172	0.458	0.458
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0365	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0193	0.516	0.5133
Schistosoma mansoni	nuclear hormone receptor	0.0365	1	1
Schistosoma mansoni	nuclear receptor	0.0172	0.458	0.458
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0365	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0172	0.458	0.455
Schistosoma mansoni	nephrin	0.0014	0.0136	0.0136
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0365	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0193	0.516	0.5133
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Onchocerca volvulus		0.0172	0.458	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0056	0.0056
Schistosoma mansoni	RAR-like nuclear receptor	0.0365	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0193	0.516	0.5133
Echinococcus granulosus	thyroid hormone receptor alpha	0.0172	0.458	0.455
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0158	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0193	0.516	0.5133
Brugia malayi	Nuclear hormone receptor E75	0.0172	0.458	0.455
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0193	0.516	0.516
Schistosoma mansoni	nuclear receptor	0.0172	0.458	0.458
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0365	1	1
Brugia malayi	hypothetical protein	0.0172	0.458	0.455
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0365	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0365	1	1
Brugia malayi	nuclear receptor RXR	0.0172	0.458	0.455
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0365	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0365	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0365	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0239	0.0184
Echinococcus multilocularis	nuclear receptor nhr 48	0.0172	0.458	0.455
Echinococcus multilocularis	ecdysone induced protein 78C	0.0365	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0158	0.0103
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0172	0.458	0.455
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0172	0.458	0.455
Schistosoma mansoni	retinoic acid receptor RXR	0.0365	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0365	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0365	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0193	0.516	0.5133
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0172	0.458	0.455
Schistosoma mansoni	zinc finger protein	0.0172	0.458	0.458
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0172	0.458	0.455
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0365	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0172	0.458	0.455
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Schistosoma mansoni	nuclear hormone receptor	0.0172	0.458	0.458
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0172	0.458	0.455
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0172	0.458	0.455
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0172	0.458	0.455
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0172	0.458	0.455
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0365	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0365	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0365	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0172	0.458	0.455
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0184	0.4914	0.4886
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0365	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0172	0.458	0.455
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0365	1	1
Brugia malayi	nuclear hormone receptor	0.0172	0.458	0.455
Schistosoma mansoni	thyroid hormone receptor	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Brugia malayi	nuclear receptor RXR	0.0193	0.516	0.5133
Brugia malayi	photoreceptor-specific nuclear receptor	0.0365	1	1
Brugia malayi	nuclear receptor NHR-67	0.0172	0.458	0.455
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0172	0.458	0.455
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.4576	0.0281
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0365	1	1
Echinococcus granulosus	twitchin	0.0014	0.0136	0.0081
Brugia malayi	hypothetical protein	0.0193	0.516	0.5133
Loa Loa (eye worm)	steroid hormone receptor	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Brugia malayi	ecdysone receptor	0.0172	0.458	0.455
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0365	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0365	1	1
Onchocerca volvulus		0.0365	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0172	0.458	0.458
Echinococcus multilocularis	roundabout 2	0.0018	0.0239	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0365	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0365	1	1
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0056	0.0056
Brugia malayi	Nuclear hormone receptor-like 1	0.0193	0.516	0.5133
Loa Loa (eye worm)	hypothetical protein	0.0193	0.516	0.5133
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0365	1	1
Echinococcus granulosus	neuroglian	0.0014	0.0136	0.0081
Echinococcus multilocularis	neuroglian	0.0014	0.0136	0.0081
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0193	0.516	0.5133
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0365	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0193	0.516	0.5133
Brugia malayi	conserved hypotetical protein	0.0172	0.458	0.455
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0365	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0172	0.458	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0365	1	1
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0158	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Echinococcus granulosus	roundabout 2	0.0018	0.0239	0.0184
Onchocerca volvulus	Bile acid receptor homolog	0.0365	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0365	1	1
Brugia malayi	nuclear hormone receptor	0.0365	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0365	1	1
Brugia malayi	steroid hormone receptor	0.0365	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0172	0.458	0.0287
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0365	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0193	0.516	0.5133
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0172	0.458	0.455
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0193	0.516	0.516
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0365	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0172	0.458	0.458
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0239	0.0184
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0365	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Brugia malayi	nuclear receptor NHR-88	0.0172	0.458	0.455
Brugia malayi	hypothetical protein	0.0193	0.516	0.5133
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0172	0.458	0.458
Schistosoma mansoni	coup transcription factor	0.0365	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Brugia malayi	nuclear receptor NHR-88	0.0365	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	1	1
Loa Loa (eye worm)	DR-78	0.0172	0.458	0.455
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0365	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0365	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0172	0.458	0.455
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0056	0.0056
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	0.4914	0.4886
Onchocerca volvulus		0.0172	0.458	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0172	0.458	0.455
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0365	1	1
Brugia malayi	tailless protein	0.0172	0.458	0.455
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0172	0.458	0.455
Brugia malayi	hypothetical protein	0.0172	0.458	0.455
Echinococcus multilocularis	FTZ F1 alpha	0.0365	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0365	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0172	0.458	0.455
Loa Loa (eye worm)	nuclear hormone receptor	0.0172	0.458	0.455

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.09 uM	Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay	ChEMBL.	24447248
IC50 (binding)	= 9.26 uM	Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay	ChEMBL.	24447248

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: CHEMBL3128239

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 1828797