TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.564 | Formula: C28H31N3O3
H donors: 3 H acceptors: 2 LogP: 3.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(=O)N[C@@]12Cc3c(C4[C@]52CCN(C1Cc1c5c(O4)c(cc1)O)C)[nH]c1c3cccc1
InChi: 1S/C28H31N3O3/c1-3-4-9-22(33)30-28-15-18-17-7-5-6-8-19(17)29-24(18)26-27(28)12-13-31(2)21(28)14-16-10-11-20(32)25(34-26)23(16)27/h5-8,10-11,21,26,29,32H,3-4,9,12-15H2,1-2H3,(H,30,33)/t21?,26?,27-,28+/m0/s1
InChiKey: LQSPBMZMOPAOOK-YSDFFMNWSA-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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0505	0.0501	0.2529
Onchocerca volvulus		0.0303	0.0178	1
Echinococcus granulosus	cathepsin l1	0.0303	0.0178	0.071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Brugia malayi	Cathepsin L-like precursor	0.0303	0.0178	0.071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0505	0.0501	0.2374
Trypanosoma cruzi	cysteine peptidase, putative	0.0404	0.034	0.1715
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.6464	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.6464	1	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0404	0.034	0.1715
Leishmania major	cathepsin L-like protease	0.0404	0.034	0.5009
Loa Loa (eye worm)	fibroinase	0.0303	0.0178	0.071
Echinococcus granulosus	cathepsin b	0.1433	0.198	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1433	0.198	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0303	0.0178	0.071
Giardia lamblia	Cathepsin B precursor	0.0505	0.0501	0.5
Echinococcus multilocularis	cathepsin b	0.1433	0.198	1
Loa Loa (eye worm)	ctsf protein	0.0303	0.0178	0.071
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.6464	1	1
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.6464	1	0.5
Onchocerca volvulus		0.0303	0.0178	1
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.1901	0.2726	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0303	0.0178	0.071
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Leishmania major	cathepsin L-like protease	0.0404	0.034	0.5009
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Onchocerca volvulus	Cathepsin L homolog	0.0303	0.0178	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0303	0.0178	0.071
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.6464	1	0.5
Toxoplasma gondii	cathepsin B	0.0505	0.0501	0.0329
Echinococcus multilocularis	cathepsin b	0.1433	0.198	1
Loa Loa (eye worm)	hypothetical protein	0.0303	0.0178	0.071
Onchocerca volvulus		0.0303	0.0178	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Echinococcus granulosus	cathepsin b	0.1433	0.198	1
Giardia lamblia	Cathepsin B precursor	0.0505	0.0501	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Entamoeba histolytica	cysteine proteinase, putative	0.0303	0.0178	1
Loa Loa (eye worm)	hypothetical protein	0.1433	0.198	1
Loa Loa (eye worm)	cysteine protease	0.0303	0.0178	0.071
Echinococcus granulosus	tm gpcr rhodopsin	0.0634	0.0705	0.3429
Brugia malayi	Cathepsin L-like precursor	0.0303	0.0178	0.071
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0303	0.0178	0.299
Brugia malayi	Cathepsin L-like precursor	0.0303	0.0178	0.071
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.6464	1	1
Leishmania major	cathepsin L-like protease	0.0404	0.034	0.5009
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0505	0.0501	1
Onchocerca volvulus		0.0303	0.0178	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	0.0705	0.2927
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0505	0.0501	1
Brugia malayi	Cathepsin L-like precursor	0.0303	0.0178	0.071
Onchocerca volvulus		0.0303	0.0178	1
Entamoeba histolytica	cysteine proteinase, putative	0.0303	0.0178	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0303	0.0178	0.299
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0318	0.0202	0.102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1433	0.198	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0303	0.0178	0.071
Loa Loa (eye worm)	cathepsin B	0.0505	0.0501	0.2374
Brugia malayi	cathepsin B-like cysteine proteinase	0.1433	0.198	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1433	0.198	1
Entamoeba histolytica	cysteine protease, putative	0.0303	0.0178	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0303	0.0178	0.071
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Onchocerca volvulus		0.0303	0.0178	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Onchocerca volvulus		0.0303	0.0178	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.6464	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.0178	0.299
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1433	0.198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Trypanosoma cruzi	cysteine peptidase, putative	0.0404	0.034	0.1715
Onchocerca volvulus	Cathepsin F homolog	0.0303	0.0178	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0303	0.0178	0.071
Trypanosoma cruzi	cysteine peptidase, putative	0.0404	0.034	0.1715
Brugia malayi	Cathepsin L-like precursor	0.0303	0.0178	0.071
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0505	0.0501	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0303	0.0178	0.0899
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1433	0.198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Brugia malayi	Papain family cysteine protease containing protein	0.0303	0.0178	0.071
Brugia malayi	Cathepsin L-like precursor	0.0303	0.0178	0.071
Onchocerca volvulus	Cathepsin L homolog	0.0303	0.0178	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.0178	0.299
Giardia lamblia	Cathepsin B precursor	0.0505	0.0501	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Percent stimulation of [35S]-GTP-gammaS, binding in recombinant human Opioid receptor kappa 1 transfected into CHO cells: Antagonist activity	ChEMBL.	12672258
Activity (functional)	= 31 %	Percent stimulation of [35S]-GTP-gammaS, binding in recombinant human Opioid receptor mu 1 transfected into CHO cells	ChEMBL.	12672258
EC50 (functional)	= 3.3 nM	Stimulation of [35S]-GTP-gammaS, binding at human recombinant Opioid receptor delta 1 transfected into CHO cells.	ChEMBL.	12672258
EC50 (binding)	= 56.9 nM	Stimulation of U-69,593 binding at human recombinant Opioid receptor kappa 1 transfected into CHO cells.	ChEMBL.	12672258
EC50 (functional)	= 149 nM	Stimulation of [35S]-GTP-gammaS, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells	ChEMBL.	12672258
Ki (binding)	= 2.07 nM	Displacement of [3H]-C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.	ChEMBL.	12672258
Ki (binding)	= 51.1 nM	Displacement of [3H]-DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.	ChEMBL.	12672258
Ki (binding)	= 723 nM	Displacement of [3H]-U-69,593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.	ChEMBL.	12672258
Selectivity (functional)	= 25	Selectivity between mu opioid receptor and delta opioid receptor.	ChEMBL.	12672258
Selectivity (functional)	= 349	Selectivity between kappa opioid receptor and delta opioid receptor.	ChEMBL.	12672258
Stimulation (functional)	= 74 %	Percent stimulation of [35S]-GTP-gammaS, binding to recombinant human Opioid receptor delta 1 expressed in CHO cells	ChEMBL.	12672258

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: 158449

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 56732