TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 649.732 | Formula: C38H39N3O7
H donors: 5 H acceptors: 5 LogP: 1.77 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)N1CC[C@@]23[C@]4(C1Cc1c3c(O[C@@H]2c2c(C4)c3C[C@@]4(O)C5Cc6c7[C@@]4([C@H](c3[nH]2)Oc7c(O)cc6)CCN5CC2CC2)c(cc1)O)O
InChi: 1S/C38H39N3O7/c1-17(42)41-11-9-36-28-20-5-7-24(44)32(28)48-34(36)30-22(15-38(36,46)26(41)13-20)21-14-37(45)25-12-19-4-6-23(43)31-27(19)35(37,33(47-31)29(21)39-30)8-10-40(25)16-18-2-3-18/h4-7,18,25-26,33-34,39,43-46H,2-3,8-16H2,1H3/t25?,26?,33-,34-,35-,36-,37+,38+/m0/s1
InChiKey: LNJHASBKWJLOSC-VJUNHVAPSA-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
Echinococcus multilocularis	nmda type glutamate receptor	0.1298	0.8025	0.9575
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0005	0.0006
Echinococcus multilocularis	glutamate receptor 2	0.0375	0.2239	0.2672
Echinococcus granulosus	nmda type glutamate receptor	0.1298	0.8025	0.9575
Echinococcus multilocularis	glutamate receptor NMDA	0.1238	0.765	0.9128
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0264	0.0315
Echinococcus multilocularis	protein kinase c iota type	0.0117	0.0624	0.0745
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0192	0.1032
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0315	0.1864	0.2225
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0117	0.062	0.074
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0005	0.0006
Schistosoma mansoni	glutamate receptor AMPA	0.0315	0.1864	0.1864
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0375	0.2239	0.2672
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0.0005	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0375	0.2239	0.2672
Schistosoma mansoni	ATP-binding cassette transporter	0.0315	0.1864	0.1864
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0117	0.062	0.074
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.006	0.0264	0.0315
Brugia malayi	Metabotropic glutamate receptor precursor.	0.006	0.0264	0.1417
Echinococcus granulosus	nmda type glutamate receptor	0.1355	0.8381	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Echinococcus multilocularis	receptor type guanylyl cyclase	0.006	0.0264	0.0315
Echinococcus multilocularis	nmda type glutamate receptor	0.1355	0.8381	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0375	0.2239	0.2672
Loa Loa (eye worm)	glutamate receptor 2	0.0315	0.1864	1
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0005	0.0025
Onchocerca volvulus		0.006	0.0264	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0315	0.1864	0.1864
Trypanosoma cruzi	extracellular receptor, putative	0.006	0.0264	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.006	0.0264	0.1417
Schistosoma mansoni	hypothetical protein	0.0033	0.0097	0.0097
Onchocerca volvulus		0.006	0.0264	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0315	0.1864	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0005	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.006	0.0264	0.1417
Echinococcus multilocularis	NMDA receptor	0.0117	0.062	0.074
Echinococcus granulosus	glutamate receptor NMDA	0.1238	0.765	0.9128
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0114	0.0606	0.3253
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0005	0.0025
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.006	0.0264	0.1417
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0192	0.1032
Schistosoma mansoni	tyrosine kinase	0.006	0.0264	0.0264
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0005	0.0006
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0117	0.062	0.074
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Schistosoma mansoni	glutamate receptor kainate	0.0315	0.1864	0.1864
Schistosoma mansoni	tyrosine kinase	0.006	0.0264	0.0264
Brugia malayi	protein kinase C3,putative	0.0107	0.0561	0.3007
Brugia malayi	metabotropic glutamate receptor type 2	0.006	0.0264	0.1417
Entamoeba histolytica	hypothetical protein	0.006	0.0264	0.5
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.006	0.0264	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0315	0.1864	0.1864
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0018	0.0005	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0005	0.0005
Brugia malayi	hypothetical protein	0.006	0.0264	0.1417
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Leishmania major	extracellular receptor, putative	0.006	0.0264	1
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0117	0.062	0.074
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0097	0.0518
Schistosoma mansoni	metabotropic glutamate receptor	0.006	0.0264	0.0264
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0097	0.0518
Loa Loa (eye worm)	RGC/RGC protein kinase	0.006	0.0264	0.1417
Schistosoma mansoni	hypothetical protein	0.0117	0.062	0.062
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0375	0.2239	0.2672
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0117	0.062	0.074
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0005	0.0006
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.006	0.0264	0.1417
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.0005	0.5
Echinococcus granulosus	receptor type guanylyl cyclase	0.006	0.0264	0.0315
Brugia malayi	Receptor family ligand binding region containing protein	0.006	0.0264	0.1417
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Brugia malayi	Glutamate receptor 2 precursor	0.0315	0.1864	1
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.006	0.0264	0.0315
Echinococcus multilocularis	glutamate receptor 2	0.0315	0.1864	0.2225
Brugia malayi	Guanylyl cyclase protein 23	0.006	0.0264	0.1417
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0375	0.2239	0.2672
Echinococcus granulosus	metabotropic glutamate receptor 2	0.006	0.0264	0.0315
Echinococcus granulosus	glutamate receptor 2	0.0258	0.1508	0.18
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0005	0.0006
Schistosoma mansoni	metabotropic glutamate receptor	0.006	0.0264	0.0264
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0315	0.1864	0.2225
Schistosoma mansoni	atypical protein kinase C	0.0124	0.067	0.067
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0117	0.062	0.074
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0375	0.2239	0.2672
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0264	0.0315
Loa Loa (eye worm)	RGC/RGC protein kinase	0.006	0.0264	0.1417
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0117	0.062	0.074
Schistosoma mansoni	protein kinase	0.006	0.0264	0.0264
Echinococcus multilocularis	tyrosine kinase	0.006	0.0264	0.0315
Echinococcus multilocularis	glutamate receptor 2	0.0258	0.1508	0.18
Echinococcus granulosus	glutamate receptor 2	0.0375	0.2239	0.2672
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Loa Loa (eye worm)	glutamate receptor	0.006	0.0264	0.1417
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0192	0.1032
Echinococcus granulosus	protein kinase c iota type	0.0117	0.0624	0.0745
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0005	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.006	0.0264	0.1417
Echinococcus granulosus	atrial natriuretic peptide receptor	0.006	0.0264	0.0315
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0005	0.0025
Schistosoma mansoni	glutamate receptor kainate	0.0315	0.1864	0.1864
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0018	0.0005	0.5
Echinococcus granulosus	tyrosine kinase	0.006	0.0264	0.0315
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0375	0.2239	0.2672
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.006	0.0264	0.1417
Schistosoma mansoni	glutamate receptor AMPA	0.0315	0.1864	0.1864
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0005	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0117	0.062	0.074
Loa Loa (eye worm)	hypothetical protein	0.006	0.0264	0.1417
Loa Loa (eye worm)	glutamate receptor 1	0.0315	0.1864	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0375	0.2239	0.2672
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0192	0.1032

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 23.6 nM	Binding affinity using [3H]-diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells	ChEMBL.	10780914
Ki (binding)	= 42 nM	Binding affinity using [3H]-diprenorphine as the radioligand against K303E Opioid receptor mu 1 in COS-7 cells	ChEMBL.	10780914
Ki (binding)	= 102 nM	Binding affinity using [3H]-diprenorphine as the radioligand against wild-type Opioid receptor mu 1 in COS-7 cells	ChEMBL.	10780914
Ki (binding)	= 104 nM	Binding affinity using [3H]-diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells	ChEMBL.	10780914
Ki (binding)	= 104 nM	Binding affinity using [3H]-diprenorphine as the radioligand against E297A mutant Opioid receptor kappa 1 in COS-7 cells	ChEMBL.	10780914

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: 159457

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 58762