TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 863.117 | Formula: C50H67FN8O4
H donors: 0 H acceptors: 4 LogP: 7.96 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1.COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCC(CC1)F)c1ccccn1
InChi: 1S/C25H33FN4O2.C25H34N4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h2-8,13,20-21H,9-12,14-19H2,1H3;5-8,11-14,21H,2-4,9-10,15-20H2,1H3
InChiKey: VPUWCLZDIDDEEL-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

No curated genes were found associated with this compound

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
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0045	0.0145	0.0357
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0068	0.0981	0.2415
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0045	0.0145	0.0145
Brugia malayi	proteasome subunit beta type 2	0.0068	0.0981	0.2415
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Plasmodium falciparum	tubulin beta chain	0.0106	0.2341	0.5761
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0045	0.0145	0.0357
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0045	0.0145	0.0357
Onchocerca volvulus	Bile acid receptor homolog	0.0045	0.0145	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0106	0.2341	0.2341
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0045	0.0145	0.0357
Schistosoma mansoni	thyroid hormone receptor	0.0045	0.0145	0.0357
Giardia lamblia	Proteasome subunit beta type 2	0.0068	0.0981	0.2415
Echinococcus multilocularis	tubulin subunit beta	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	ecdysone induced protein 78C	0.0045	0.0145	0.0357
Schistosoma mansoni	tubulin subunit beta	0.0106	0.2341	0.5761
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0068	0.0981	0.2415
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0068	0.0981	0.2415
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0045	0.0145	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0045	0.0145	0.0357
Echinococcus granulosus	FTZ F1 alpha	0.0045	0.0145	0.0357
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0106	0.2341	0.5761
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0068	0.0981	0.2415
Schistosoma mansoni	tubulin subunit beta	0.0106	0.2341	0.5761
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0153	0.4027	0.9911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0045	0.0145	0.0145
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0045	0.0145	0.0357
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0154	0.4063	1
Echinococcus multilocularis	serotonin receptor	0.0153	0.4027	0.9911
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0045	0.0145	0.0357
Echinococcus granulosus	tubulin beta 4A class IVa	0.0106	0.2341	0.5761
Schistosoma mansoni	tubulin subunit beta	0.0106	0.2341	0.5761
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0045	0.0145	0.0357
Brugia malayi	nuclear receptor NHR-88	0.0045	0.0145	0.0357
Leishmania major	proteasome beta 2 subunit, putative	0.0068	0.0981	0.2415
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0045	0.0145	0.0357
Trypanosoma cruzi	20S proteasome subunit	0.0068	0.0981	0.2415
Echinococcus multilocularis	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0106	0.2341	0.5761
Schistosoma mansoni	tubulin subunit beta	0.0106	0.2341	0.5761
Schistosoma mansoni	RAR-like nuclear receptor	0.0045	0.0145	0.0357
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0045	0.0145	0.0357
Echinococcus granulosus	proteasome prosome macropain	0.0154	0.4063	1
Echinococcus multilocularis	beta tubulin	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0045	0.0145	0.0357
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0068	0.0981	0.0981
Echinococcus granulosus	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	biogenic amine 5HT receptor	0.0153	0.4027	0.9911
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0045	0.0145	0.0357
Echinococcus granulosus	tubulin subunit beta	0.0106	0.2341	0.5761
Entamoeba histolytica	tubulin family protein	0.0106	0.2341	0.5761
Brugia malayi	steroid hormone receptor	0.0045	0.0145	0.0357
Leishmania major	proteasome beta 5 subunit, putative	0.0154	0.4063	1
Trypanosoma cruzi	beta tubulin, putative	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0045	0.0145	0.0357
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0154	0.4063	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0045	0.0145	0.0145
Schistosoma mansoni	retinoic acid receptor RXR	0.0045	0.0145	0.0357
Brugia malayi	Proteasome A-type and B-type family protein	0.0154	0.4063	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0045	0.0145	0.0357
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0045	0.0145	0.0357
Loa Loa (eye worm)	tubulin beta chain	0.0106	0.2341	0.2341
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0154	0.4063	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0045	0.0145	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0045	0.0145	0.0357
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Brugia malayi	nuclear hormone receptor	0.0045	0.0145	0.0357
Loa Loa (eye worm)	tubulin beta-1 chain	0.0106	0.2341	0.2341
Echinococcus multilocularis	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0068	0.0981	0.2415
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0068	0.0981	0.2415
Giardia lamblia	Beta tubulin	0.0106	0.2341	0.5761
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0154	0.4063	1
Giardia lamblia	Beta tubulin	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0045	0.0145	0.0357
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0045	0.0145	0.0145
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0154	0.4063	1
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0154	0.4063	1
Schistosoma mansoni	tubulin subunit beta	0.0106	0.2341	0.5761
Brugia malayi	Steroid receptor seven-up type 2	0.0045	0.0145	0.0357
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0045	0.0145	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0045	0.0145	0.0145
Plasmodium vivax	tubulin beta chain, putative	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Onchocerca volvulus		0.0045	0.0145	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0106	0.2341	0.5761
Entamoeba histolytica	tubulin family protein	0.0106	0.2341	0.5761
Echinococcus multilocularis	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0045	0.0145	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0045	0.0145	0.0357
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0154	0.4063	1
Toxoplasma gondii	beta-tubulin, putative	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0045	0.0145	0.0357
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0045	0.0145	0.0357
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Loa Loa (eye worm)	tubulin beta-4 chain	0.0106	0.2341	0.2341
Brugia malayi	Tubulin beta-1 chain	0.0106	0.2341	0.5761
Trichomonas vaginalis	tubulin alpha chain, putative	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus multilocularis	beta tubulin	0.0106	0.2341	0.5761
Trypanosoma brucei	beta tubulin	0.0106	0.2341	0.5761
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0154	0.4063	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0106	0.2341	0.5761
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0154	0.4063	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Brugia malayi	beta-tubulin, identical	0.0106	0.2341	0.5761
Trypanosoma brucei	beta tubulin	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0145	0.0357
Onchocerca volvulus	Protein ultraspiracle homolog	0.0045	0.0145	0.5
Giardia lamblia	Beta tubulin	0.0106	0.2341	0.5761
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0106	0.2341	0.5761
Loa Loa (eye worm)	beta-tubulin	0.0106	0.2341	0.2341
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0068	0.0981	0.2415
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0045	0.0145	0.0357
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0068	0.0981	0.2415
Trypanosoma brucei	beta tubulin	0.0106	0.2341	0.5761
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0045	0.0145	0.0357
Brugia malayi	ecdysteroid receptor	0.0045	0.0145	0.0357
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0068	0.0981	0.2415
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0045	0.0145	0.0357
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0045	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0145	0.0145
Echinococcus multilocularis	tubulin beta 1 chain	0.0106	0.2341	0.5761
Loa Loa (eye worm)	tubulin beta-2A chain	0.0106	0.2341	0.2341
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0068	0.0981	0.2415
Schistosoma mansoni	thyroid hormone receptor	0.0045	0.0145	0.0357
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0045	0.0145	0.0145
Schistosoma mansoni	coup transcription factor	0.0045	0.0145	0.0357
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0068	0.0981	0.2415
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0154	0.4063	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0045	0.0145	0.0357
Loa Loa (eye worm)	steroid hormone receptor	0.0045	0.0145	0.0145
Schistosoma mansoni	nuclear hormone receptor	0.0045	0.0145	0.0357
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Trichomonas vaginalis	tubulin beta chain, putative	0.0106	0.2341	0.5761
Trypanosoma brucei	beta tubulin	0.0106	0.2341	0.5761
Toxoplasma gondii	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0045	0.0145	0.0357
Plasmodium falciparum	proteasome subunit beta type-5	0.0154	0.4063	1
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0154	0.4063	0.4063
Loa Loa (eye worm)	hypothetical protein	0.0153	0.4027	0.4027
Echinococcus granulosus	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0045	0.0145	0.0357
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0045	0.0145	0.0357
Echinococcus multilocularis	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Toxoplasma gondii	beta-1 tubulin, putative	0.0106	0.2341	0.5761
Echinococcus granulosus	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Mycobacterium ulcerans	proteasome PrcB	0.0154	0.4063	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0045	0.0145	0.0357
Echinococcus multilocularis	FTZ F1 alpha	0.0045	0.0145	0.0357
Toxoplasma gondii	proteasome subunit beta type, putative	0.0154	0.4063	1
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0068	0.0981	0.2415
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0045	0.0145	0.5
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus multilocularis	serotonin receptor	0.0153	0.4027	0.9911
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0154	0.4063	0.5
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0045	0.0145	0.0357
Leishmania major	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	beta tubulin	0.0106	0.2341	0.5761
Echinococcus granulosus	Tubulin beta 2C chain	0.0106	0.2341	0.5761
Loa Loa (eye worm)	hypothetical protein	0.0153	0.4027	0.4027
Schistosoma mansoni	tubulin subunit beta	0.0106	0.2341	0.5761
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0045	0.0145	0.0357
Echinococcus multilocularis	ecdysone induced protein 78C	0.0045	0.0145	0.0357
Trichomonas vaginalis	tubulin, putative	0.0106	0.2341	0.5761
Loa Loa (eye worm)	BEN-1 protein	0.0106	0.2341	0.2341
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0045	0.0145	0.0357

Activities

Activity type	Activity value	Assay description	Source	Reference
ID/g (ADMET)	= 0.045 %	Bio-distribution of the Radiolabeled FBWAY compound in rat hypothalamus at 30 min co-injected with 200 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.048 %	Bio-distribution of the Radiolabeled FCWAY compound in rat Cerebellum at 30 min co-injected with 50 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.054 %	Bio-distribution of the Radiolabeled FBWAY compound in rat Cerebellum at 30 min co-injected with 200 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.069 %	Bio-distribution of the Radiolabeled FBWAY compound in rat cortex at 30 min co-injected with 200 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.085 %	Bio-distribution of the Radiolabeled FBWAY compound in rat hippocampus at 30 min co-injected with 200 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.175 %	Bio-distribution of the Radiolabeled FCWAY compound in rat hypothalamus at 30 min co-injected with 50 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.267 %	Bio-distribution of the Radiolabeled FCWAY compound in rat cortex at 30 min co-injected with 50 nmol of WAY 100635	ChEMBL.	10229627
ID/g (ADMET)	= 0.701 %	Bio-distribution of the Radiolabeled FCWAY compound in rat hippocampus at 30 min co-injected with 50 nmol of WAY 100635	ChEMBL.	10229627
Ratio (ADMET)	= 0.3	Ratio of biodistribution of compound at cortex and cerebellum-1 in rat with 200 nmol of WAY 100635	ChEMBL.	10229627
Ratio (ADMET)	= 0.6	Ratio of biodistribution of compound at Hippocampus and cerebellum-1 in rat with 200 nmol of WAY 100635	ChEMBL.	10229627
Ratio (ADMET)	= 4.6	Ratio of biodistribution of compound at cortex and cerebellum-1 in rat	ChEMBL.	10229627
Ratio (ADMET)	= 13.6	Ratio of biodistribution of compound at Hippocampus and cerebellum-1 in rat	ChEMBL.	10229627

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: CHEMBL43301

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 57837