TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 576.683 | Formula: C32H40N4O6
H donors: 3 H acceptors: 2 LogP: 5.18 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(OC)cc(cc1c1ccc(c(c1)OC)/C(=N/O)/C)NC(=O)Nc1cc(OCCN2CCCCC2)ccc1C
InChi: 1S/C32H40N4O6/c1-21-9-11-25(42-16-15-36-13-7-6-8-14-36)20-28(21)34-32(37)33-24-18-27(31(41-5)30(19-24)40-4)23-10-12-26(22(2)35-38)29(17-23)39-3/h9-12,17-20,38H,6-8,13-16H2,1-5H3,(H2,33,34,37)/b35-22+
InChiKey: LQRWGNUFBIFEKD-FADJLKOXSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Immunoglobulin I-set domain containing protein	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
Onchocerca volvulus		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
Echinococcus granulosus	thyroid hormone receptor alpha	0.0765	0.468	0.468
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0765	0.468	0.468
Echinococcus granulosus	roundabout 2	0.0018	0.0041	0.0041
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0765	0.468	0.468
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1622	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0857	0.525	0.525
Brugia malayi	hypothetical protein	0.0857	0.525	0.525
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1622	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1622	1	1
Brugia malayi	nuclear receptor RXR	0.0857	0.525	0.525
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0765	0.468	0.468
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1622	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1622	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1622	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1622	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1622	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1622	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0765	0.468	0.4112
Brugia malayi	orphan nuclear receptor NR2E1	0.0765	0.468	0.468
Brugia malayi	Steroid receptor seven-up type 2	0.1622	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1622	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1622	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Schistosoma mansoni	thyroid hormone receptor	0.1622	1	1
Brugia malayi	hypothetical protein	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0857	0.525	0.525
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1622	1	1
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0023	0.0023
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1622	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1622	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0857	0.525	0.525
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0765	0.468	0.4112
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1622	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.1622	1	1
Schistosoma mansoni	thyroid hormone receptor	0.1622	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Brugia malayi	conserved hypotetical protein	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1622	1	1
Brugia malayi	nuclear receptor NHR-88	0.1622	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1622	1	1
Schistosoma mansoni	nuclear receptor	0.0765	0.468	0.468
Brugia malayi	nuclear receptor NHR-67	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1622	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1622	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0765	0.468	0.468
Schistosoma mansoni	nuclear receptor nhr-48	0.0765	0.468	0.468
Echinococcus granulosus	nuclear receptor nhr 48	0.0765	0.468	0.468
Schistosoma mansoni	nuclear receptor	0.0765	0.468	0.468
Onchocerca volvulus	Bile acid receptor homolog	0.1622	1	1
Brugia malayi	nuclear receptor NHR-88	0.0765	0.468	0.468
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1622	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0765	0.468	0.468
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1622	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0765	0.468	0.468
Brugia malayi	nuclear hormone receptor	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0857	0.525	0.525
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0857	0.525	0.525
Brugia malayi	steroid hormone receptor	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Schistosoma mansoni	nuclear hormone receptor	0.0765	0.468	0.468
Echinococcus multilocularis	roundabout 2	0.0018	0.0041	0.0041
Onchocerca volvulus		0.0765	0.468	0.4112
Brugia malayi	ecdysone receptor	0.0765	0.468	0.468
Brugia malayi	photoreceptor-specific nuclear receptor	0.1622	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0765	0.468	0.468
Onchocerca volvulus		0.1622	1	1
Echinococcus granulosus	neuroglian	0.0014	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Echinococcus granulosus	FTZ F1 alpha	0.1622	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0857	0.525	0.525
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1622	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1622	1	1
Brugia malayi	nuclear hormone receptor	0.1622	1	1
Schistosoma mansoni	nephrin	0.0014	0.0018	0.0018
Loa Loa (eye worm)	nuclear hormone receptor	0.0765	0.468	0.468
Schistosoma mansoni	nuclear hormone receptor	0.1622	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0765	0.468	0.468
Schistosoma mansoni	nuclear hormone receptor	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor-like 1	0.0857	0.525	0.525
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1622	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0765	0.468	0.468
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1622	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1622	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1622	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0857	0.525	0.525
Brugia malayi	tailless protein	0.0765	0.468	0.468
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Echinococcus multilocularis	nuclear receptor nhr 48	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0183	0.1064	0.1064
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0041	0.0041
Echinococcus multilocularis	FTZ F1 alpha	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1622	1	1
Brugia malayi	nuclear receptor RXR	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor E75	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0857	0.525	0.525
Onchocerca volvulus	Tyrosine kinase homolog	0.0171	0.0989	0.0027
Brugia malayi	hypothetical protein	0.0765	0.468	0.468
Brugia malayi	nuclear hormone receptor family member odr-7	0.0765	0.468	0.468
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor-like 1	0.1622	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1622	1	1
Brugia malayi	hypothetical protein	0.0857	0.525	0.525
Onchocerca volvulus		0.0765	0.468	0.4112
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0765	0.468	0.468
Brugia malayi	Nuclear hormone receptor-like 1	0.0857	0.525	0.525
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1622	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0765	0.468	0.468
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Loa Loa (eye worm)	DR-78	0.0765	0.468	0.468
Loa Loa (eye worm)	steroid hormone receptor	0.1622	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1622	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.1622	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.468	0.468
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1622	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.1622	1	1
Loa Loa (eye worm)	hypothetical protein	0.0857	0.525	0.525
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0857	0.525	0.525
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0765	0.468	0.468
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0183	0.1064	0.1064
Onchocerca volvulus	Protein ultraspiracle homolog	0.1622	1	1
Schistosoma mansoni	coup transcription factor	0.1622	1	1
Echinococcus multilocularis	neuroglian	0.0014	0.0018	0.0018
Echinococcus granulosus	twitchin	0.0014	0.0018	0.0018
Schistosoma mansoni	zinc finger protein	0.0765	0.468	0.468
Schistosoma mansoni	RAR-like nuclear receptor	0.1622	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0765	0.468	0.468

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.77 nM	Inhibition of VEGFR-2 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay	ChEMBL.	No reference
Inhibition (binding)	= 29.5 %	Inhibition of VEGFR-2 (unknown origin) at 3.2 nM after 30 mins by homogeneous time-resolved fluorescence assay	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: CHEMBL3220327

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 1849829