TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.409 | Formula: C18H25N3O3
H donors: 3 H acceptors: 2 LogP: 2.39 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)CC(C)C
InChi: 1S/C18H25N3O3/c1-11(2)8-16(18(23)24-3)21-17(22)14(19)9-12-10-20-15-7-5-4-6-13(12)15/h4-7,10-11,14,16,20H,8-9,19H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChiKey: HNXDUGTVEZIXBY-HOCLYGCPSA-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
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4398	0.4398
Echinococcus multilocularis	survival motor neuron protein 1	0.0248	1	1
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0842	0.0842
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0842	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0842	1
Echinococcus multilocularis	lamin dm0	0.0028	0.0452	0.0452
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0763	0.0763
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0452	0.0452
Echinococcus granulosus	muscleblind protein	0.0145	0.5533	0.5533
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0842	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2446	0.2446
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0842	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.2524	0.2524
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.1944	0.1944
Onchocerca volvulus	Huntingtin homolog	0.0119	0.4398	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.025	0.025
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.2524	0.2524
Giardia lamblia	Pyruvate kinase	0.0035	0.0763	1
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.5533	0.5533
Schistosoma mansoni	hypothetical protein	0.0076	0.2524	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1495	0.1495
Chlamydia trachomatis	pyruvate kinase	0.0035	0.0763	0.5
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0452	0.179
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0842	0.0842
Echinococcus granulosus	intermediate filament protein	0.0028	0.0452	0.0452
Schistosoma mansoni	lamin	0.0028	0.0452	0.179
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0035	0.0763	0.042
Loa Loa (eye worm)	bromodomain containing protein	0.0019	0.0028	0.0028
Brugia malayi	Bromodomain containing protein	0.0079	0.2641	0.2368
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0452	0.0452
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0763	0.079
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0776	0.0433
Schistosoma mansoni	pyruvate kinase	0.0035	0.0763	0.3025
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0842	0.2447
Brugia malayi	Inositol-1	0.0037	0.0842	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1495	0.1495
Echinococcus granulosus	pyruvate kinase	0.0018	0.0014	0.0014
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0842	1
Echinococcus multilocularis	zinc finger protein	0.0021	0.0115	0.0115
Onchocerca volvulus		0.0051	0.1421	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0145	0.5533	0.5533
Entamoeba histolytica	hypothetical protein	0.0076	0.2524	1
Schistosoma mansoni	hypothetical protein	0.0051	0.1421	0.563
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.086	0.086
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4398	0.4398
Brugia malayi	hypothetical protein	0.0076	0.2524	0.2246
Schistosoma mansoni	bromodomain containing protein	0.0066	0.2107	0.8347
Echinococcus granulosus	pyruvate kinase	0.0035	0.0763	0.0763
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.025	0.0991
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0763	0.0763
Echinococcus granulosus	lamin	0.0028	0.0452	0.0452
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0842	0.3337
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1079	0.1079
Schistosoma mansoni	hypothetical protein	0.0036	0.0776	0.3074
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0035	0.0763	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0763	0.079
Loa Loa (eye worm)	hypothetical protein	0.0248	1	1
Echinococcus multilocularis	muscleblind protein	0.0145	0.5533	0.5533
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0763	0.0763
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.086	0.086
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0163	0.0163
Entamoeba histolytica	hypothetical protein	0.0076	0.2524	1
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0763	0.0763
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.2524	1
Onchocerca volvulus	Huntingtin homolog	0.0119	0.4398	1
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0014	0.0014
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.1421	0.1102
Echinococcus multilocularis	lamin	0.0028	0.0452	0.0452
Brugia malayi	hypothetical protein	0.0119	0.4398	0.419
Loa Loa (eye worm)	inositol-1	0.0037	0.0842	0.0842
Brugia malayi	Muscleblind-like protein	0.0145	0.5533	0.5367
Plasmodium falciparum	pyruvate kinase	0.0035	0.0763	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0842	1
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0763	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0452	0.0452
Brugia malayi	intermediate filament protein	0.0028	0.0452	0.0097
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.0763	1
Schistosoma mansoni	pyruvate kinase	0.0035	0.0763	0.3025
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0842	1
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0035	0.0763	0.042
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.1944	0.1944
Echinococcus granulosus	lamin dm0	0.0028	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0429	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0776	0.0776
Echinococcus granulosus	pyruvate kinase	0.0035	0.0763	0.0763
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.0763	0.9049
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1495	0.1179
Schistosoma mansoni	lamin	0.0028	0.0452	0.179
Echinococcus granulosus	zinc finger protein	0.0021	0.0115	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0145	0.5533	0.5533
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0014	0.0014
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0842	1
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0014	0.0014
Echinococcus multilocularis	musashi	0.0028	0.0452	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0763	0.0763
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1495	0.1179
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.025	0.025
Brugia malayi	Bromodomain containing protein	0.004	0.0968	0.0633
Schistosoma mansoni	zinc finger protein	0.0021	0.0115	0.0456
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0035	0.0763	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0297	0.0297
Entamoeba histolytica	hypothetical protein	0.0076	0.2524	1
Echinococcus multilocularis	pyruvate kinase	0.0028	0.0439	0.0439
Loa Loa (eye worm)	pyruvate kinase-PB	0.0025	0.0297	0.0297
Schistosoma mansoni	pyruvate kinase	0.0018	0.0014	0.0054
Echinococcus granulosus	survival motor neuron protein 1	0.0248	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1166	0.1166
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0842	0.3337
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0842	1
Entamoeba histolytica	hypothetical protein	0.0076	0.2524	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0763	0.079
Echinococcus granulosus	pyruvate kinase	0.0018	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.004	0.0972	0.0972
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0842	1
Schistosoma mansoni	hypothetical protein	0.0022	0.0163	0.0646
Schistosoma mansoni	survival motor neuron protein	0.0051	0.1421	0.563
Echinococcus granulosus	pyruvate kinase	0.0018	0.0014	0.0014
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0452	0.0097

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 5.29 %	Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction at 10 uM by alpha-galactosidase based yeast two hybrid assay	ChEMBL.	18329752

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: CHEMBL515950

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 1015382