TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.531 | Formula: C25H31N3O4
H donors: 2 H acceptors: 3 LogP: 3.54 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NC1CC1
InChi: 1S/C25H31N3O4/c1-32-14-13-28-15-20(22(29)21(16-28)24(31)27-19-9-10-19)23(30)26-17-25(11-5-6-12-25)18-7-3-2-4-8-18/h2-4,7-8,15-16,19H,5-6,9-14,17H2,1H3,(H,26,30)(H,27,31)
InChiKey: CRSHXBXBRBGRTH-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
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0563	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0078	0.5
Echinococcus multilocularis	protein patched	0.0041	0.2055	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0096	0.6591	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2344	0.3261
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.4458	0.358
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0563	0.0744
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0563	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0563	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.1932	0.2627
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0045	0.2339	0.3254
Entamoeba histolytica	hypothetical protein	0.007	0.4458	0.6462
Schistosoma mansoni	hypothetical protein	0.004	0.1932	0.2627
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0563	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.2055	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.2344	0.3479
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0048	0.2645	0.148
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2344	0.3261
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.6591	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.2055	0.0797
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.6591	0.6051
Schistosoma mansoni	hypothetical protein	0.004	0.1932	0.2627
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.2055	0.3036
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.6591	0.6051
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0078	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0563	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.4458	0.358
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0048	0.2645	0.148
Loa Loa (eye worm)	glutamate receptor	0.0039	0.1894	0.2789
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0563	0.0744
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0563	1
Schistosoma mansoni	hypothetical protein	0.004	0.1932	0.2627
Echinococcus multilocularis	protein dispatched 1	0.0047	0.2537	0.1355
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0563	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.2344	0.3324
Entamoeba histolytica	hypothetical protein	0.007	0.4458	0.6462
Echinococcus multilocularis	expressed conserved protein	0.009	0.6109	0.5493
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0036	0.1589	0.2137
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.2055	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2645	0.3941
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0563	0.0524
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2344	0.1132
Echinococcus granulosus	expressed conserved protein	0.009	0.6109	0.5493
Onchocerca volvulus		0.0023	0.0563	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2823	0.4214
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.6591	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0563	0.0524
Schistosoma mansoni	metabotropic glutamate receptor	0.0033	0.1367	0.1755
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0078	0.139
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2344	0.3261
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0563	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0078	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0563	0.5
Brugia malayi	CHE-14 protein	0.0041	0.2055	0.2871
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0563	0.0744
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0563	1
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.2055	0.0797
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.6714	1
Schistosoma mansoni	hypothetical protein	0.007	0.4458	0.6521
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2344	0.1132
Entamoeba histolytica	hypothetical protein	0.007	0.4458	0.6462
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2055	0.3036
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	1	1
Brugia malayi	hypothetical protein	0.007	0.4458	0.6647
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2344	0.1132
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0563	0.0524
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0563	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0563	0.5
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0039	0.1894	0.2617
Entamoeba histolytica	hypothetical protein	0.007	0.4458	0.6462
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0563	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0563	1
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.4458	0.6521
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2344	0.1132
Schistosoma mansoni	patched 1	0.0041	0.2055	0.2816
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0563	1

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 809053