TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.617 | Formula: C27H30N4O3S
H donors: 2 H acceptors: 3 LogP: 4.13 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](CN1CCN(CC1)CC(=O)Nc1cccc2c1cccc2)COc1ccc2c(c1)nc(s2)C
InChi: 1S/C27H30N4O3S/c1-19-28-25-15-22(9-10-26(25)35-19)34-18-21(32)16-30-11-13-31(14-12-30)17-27(33)29-24-8-4-6-20-5-2-3-7-23(20)24/h2-10,15,21,32H,11-14,16-18H2,1H3,(H,29,33)/t21-/m1/s1
InChiKey: GKUNXANETPTIDW-OAQYLSRUSA-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
Rattus norvegicus	Palmitoyl-CoA oxidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	fatty-acyl coenzyme A oxidase similar to C.tropicalis POX4, linked to POX102	Get druggable targets OG5_127307	All targets in OG5_127307
Neospora caninum	Pc13g14410 protein, related	Get druggable targets OG5_127307	All targets in OG5_127307
Candida albicans	fatty-acyl coenzyme A oxidase similar to C.tropicalis POX4, linked to POX102	Get druggable targets OG5_127307	All targets in OG5_127307
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127307	All targets in OG5_127307
Brugia malayi	Acyl-CoA oxidase family protein	Get druggable targets OG5_127307	All targets in OG5_127307
Loa Loa (eye worm)	acyl-CoA oxidase	Get druggable targets OG5_127307	All targets in OG5_127307
Candida albicans	fatty-acyl coenzyme A oxidase similar to C.tropicalis POX2, linked to POX104	Get druggable targets OG5_127307	All targets in OG5_127307
Candida albicans	fatty-acyl coA oxidase, peroxisomal beta-oxidation, similar to C.tropicalis POX5	Get druggable targets OG5_127307	All targets in OG5_127307
Candida albicans	fatty-acyl coenzyme A oxidase similar to C.tropicalis POX2, linked to POX104	Get druggable targets OG5_127307	All targets in OG5_127307
Toxoplasma gondii	acyl-CoA dehydrogenase, middle domain-containing protein	Get druggable targets OG5_127307	All targets in OG5_127307
Candida albicans	fatty-acyl coA oxidase, peroxisomal beta-oxidation, similar to C.tropicalis POX5	Get druggable targets OG5_127307	All targets in OG5_127307

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	RING-box protein 2 homolog	Palmitoyl-CoA oxidase	661 aa	659 aa	42.5 %
Drosophila melanogaster	CG9527 gene product from transcript CG9527-RD	Palmitoyl-CoA oxidase	661 aa	662 aa	32.6 %
Dictyostelium discoideum	acyl-CoA oxidase	Palmitoyl-CoA oxidase	661 aa	585 aa	29.4 %
Onchocerca volvulus	Putative cyclin-dependent kinase 9	Palmitoyl-CoA oxidase	661 aa	677 aa	26.3 %
Drosophila melanogaster	CG4586 gene product from transcript CG4586-RA	Palmitoyl-CoA oxidase	661 aa	682 aa	40.6 %
Dictyostelium discoideum	hypothetical protein	Palmitoyl-CoA oxidase	661 aa	627 aa	29.4 %
Dictyostelium discoideum	acyl-CoA oxidase	Palmitoyl-CoA oxidase	661 aa	625 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor	0.0079	0.2681	0.2681
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0167	1	1
Loa Loa (eye worm)	DR-78	0.0079	0.2681	0.2681
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0167	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3465	0.3465
Echinococcus multilocularis	FTZ F1 alpha	0.0167	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0088	0.3465	0.1071
Brugia malayi	nuclear receptor NHR-67	0.0079	0.2681	0.2257
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0167	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0167	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0167	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0167	1	1
Schistosoma mansoni	coup transcription factor	0.0167	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0167	1	1
Brugia malayi	nuclear receptor RXR	0.0079	0.2681	0.2257
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0167	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0079	0.2681	0.2257
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0167	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0088	0.3465	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0167	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0088	0.3465	0.3086
Onchocerca volvulus	Bile acid receptor homolog	0.0167	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0167	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0167	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0167	1	1
Brugia malayi	hypothetical protein	0.0079	0.2681	0.2257
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0167	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0167	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0079	0.2681	0.2681
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0079	0.2681	0.2257
Schistosoma mansoni	nuclear hormone receptor	0.0167	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0167	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0167	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Brugia malayi	conserved hypotetical protein	0.0079	0.2681	0.2257
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0167	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0167	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0079	0.2681	0.2257
Toxoplasma gondii	acyl-CoA dehydrogenase, middle domain-containing protein	0.0053	0.0547	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0167	1	1
Brugia malayi	steroid hormone receptor	0.0167	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Brugia malayi	tailless protein	0.0079	0.2681	0.2257
Brugia malayi	nuclear hormone receptor	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Brugia malayi	Nuclear hormone receptor-like 1	0.0088	0.3465	0.3086
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0167	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0167	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0167	1	1
Brugia malayi	hypothetical protein	0.0079	0.2681	0.2257
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0167	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0167	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0167	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0088	0.3465	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0088	0.3465	0.1071
Brugia malayi	Steroid receptor seven-up type 2	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Brugia malayi	orphan nuclear receptor NR2E1	0.0079	0.2681	0.2257
Brugia malayi	nuclear receptor NHR-88	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3465	0.3465
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0167	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0167	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0079	0.2681	0.2681
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0167	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0079	0.2681	0.2257
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0167	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0167	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0167	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0167	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0079	0.2681	0.2257
Brugia malayi	nuclear receptor NHR-88	0.0079	0.2681	0.2257
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2681	0.2681
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0167	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0167	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0167	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0167	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3465	0.3465
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3465	0.3465
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0167	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0167	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3465	0.3465
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0088	0.3465	0.3465
Brugia malayi	ecdysone receptor	0.0079	0.2681	0.2257
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0167	1	1
Brugia malayi	hypothetical protein	0.0088	0.3465	0.3086
Brugia malayi	nuclear receptor RXR	0.0088	0.3465	0.3086
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Brugia malayi	nuclear hormone receptor	0.0079	0.2681	0.2257
Onchocerca volvulus		0.0167	1	1
Brugia malayi	hypothetical protein	0.0088	0.3465	0.3086

Activities

Activity type	Activity value	Assay description	Source	Reference
% remaining (ADMET)	= 50 %	Metabolic stability (% remaining at 30 mins) in human S9.	ChEMBL.	14698201
IC50 (binding)	= 105 nM	Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.	ChEMBL.	14698201
IC50 (binding)	= 105 nM	Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.	ChEMBL.	14698201

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: CHEMBL153426

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 261291