TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.593 | Formula: C32H31NO4
H donors: 2 H acceptors: 3 LogP: 4.63 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c3c1OC1C43CCN(C(C2)[C@]4(O)CC2(C1=O)Cc1c(C2)cc2c(c1)cccc2)CC1CC1
InChi: 1S/C32H31NO4/c34-24-8-7-21-13-25-32(36)17-30(14-22-11-19-3-1-2-4-20(19)12-23(22)15-30)28(35)29-31(32,26(21)27(24)37-29)9-10-33(25)16-18-5-6-18/h1-4,7-8,11-12,18,25,29,34,36H,5-6,9-10,13-17H2/t25?,29?,31?,32-/m1/s1
InChiKey: PEUJKQAYBIGLSJ-NYQIEFAASA-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
Mus musculus	opioid receptor, mu 1	Starlite/ChEMBL	References
Mus musculus	opioid receptor, kappa 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	opioid receptor, kappa 1	380 aa	323 aa	20.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein, conserved	0.0356	0.0719	1
Trypanosoma cruzi	prolyl endopeptidase	0.0356	0.0719	0.181
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0356	0.0719	0.181
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.1683	0.3974	1
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0161	0.0161
Mycobacterium tuberculosis	Probable peptidase	0.0356	0.0719	1
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.2396	0.5722	0.5722
Loa Loa (eye worm)	prolyl oligopeptidase	0.0356	0.0719	0.0719
Toxoplasma gondii	creatinase domain-containing protein	0.0149	0.021	0.0592
Giardia lamblia	Serine peptidase, putative	0.0129	0.0161	0.2239
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.1683	0.3974	1
Trichomonas vaginalis	conserved hypothetical protein	0.0129	0.0161	0.2239
Echinococcus multilocularis	prolyl endopeptidase	0.0356	0.0719	0.0719
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0356	0.0719	0.0719
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.1683	0.3974	1
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0129	0.0161	0.0161
Leishmania major	oligopeptidase b	0.0356	0.0719	0.181
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0356	0.0719	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Echinococcus granulosus	protein kinase shaggy	0.0313	0.0614	0.0614
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0161	0.0161
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0313	0.0614	0.1545
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0149	0.021	0.0529
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0313	0.0614	0.0614
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0129	0.0161	0.0161
Brugia malayi	prolyl oligopeptidase family protein	0.1683	0.3974	0.3974
Brugia malayi	Serine protease Z688.6 precursor	0.0129	0.0161	0.0161
Trichomonas vaginalis	conserved hypothetical protein	0.0129	0.0161	0.2239
Wolbachia endosymbiont of Brugia malayi	Xaa-Pro aminopeptidase	0.0149	0.021	0.5
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0356	0.0719	0.181
Loa Loa (eye worm)	prolyl oligopeptidase	0.414	1	1
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0129	0.0161	0.2239
Brugia malayi	intracellular kinase	0.0313	0.0614	0.0614
Toxoplasma gondii	hypothetical protein	0.0356	0.0719	0.2024
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0313	0.0614	0.7934
Echinococcus multilocularis	xaa pro aminopeptidase	0.0149	0.021	0.021
Giardia lamblia	Thymus-specific serine protease precursor	0.0129	0.0161	0.2239
Toxoplasma gondii	prolyl endopeptidase	0.0356	0.0719	0.2024
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.2396	0.5722	0.5722
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0356	0.0719	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0149	0.021	0.0529
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.414	1	1
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0129	0.0161	0.0405
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0356	0.0719	0.181
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Onchocerca volvulus		0.0129	0.0161	0.0161
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0129	0.0161	0.2239
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Plasmodium falciparum	peptidase, putative	0.0356	0.0719	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0129	0.0161	0.2239
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0129	0.0161	0.2239
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0111	0.0111
Trypanosoma brucei	prolyl endopeptidase	0.0356	0.0719	0.181
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0129	0.0161	0.2239
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0129	0.0161	0.0405
Trypanosoma cruzi	oligopeptidase b	0.0356	0.0719	0.181
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0161	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0528	0.114	0.114
Trypanosoma brucei	protein kinase, putative	0.0313	0.0614	0.1545
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0356	0.0719	1
Echinococcus multilocularis	protein kinase shaggy	0.0313	0.0614	0.0614
Trypanosoma cruzi	hypothetical protein, conserved	0.0356	0.0719	0.181
Loa Loa (eye worm)	hypothetical protein	0.0356	0.0719	0.0719
Trichomonas vaginalis	conserved hypothetical protein	0.0356	0.0719	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0356	0.0719	1
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0161	0.0161
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0356	0.0719	1
Trichomonas vaginalis	CMGC family protein kinase	0.0313	0.0614	0.8538
Giardia lamblia	Kinase, CMGC GSK	0.0313	0.0614	0.8538
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.1683	0.3974	0.3974
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0075	0.0029	0.0029
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.414	1	1
Echinococcus granulosus	acylamino acid releasing enzyme	0.0356	0.0719	0.0719
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Entamoeba histolytica	protein kinase domain containing protein	0.0313	0.0614	0.8538
Loa Loa (eye worm)	hypothetical protein	0.0356	0.0719	0.0719
Entamoeba histolytica	protein kinase domain containing protein	0.0313	0.0614	0.8538
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0356	0.0719	0.0719
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Treponema pallidum	aminopeptidase P	0.0149	0.021	0.5
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0356	0.0719	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0313	0.0614	0.1728
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0129	0.0161	0.0453
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0356	0.0719	0.181
Trichomonas vaginalis	CMGC family protein kinase	0.0313	0.0614	0.8538
Onchocerca volvulus		0.0313	0.0614	0.0614
Brugia malayi	hypothetical protein	0.1155	0.2678	0.2678
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0356	0.0719	0.0719
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0356	0.0719	0.181
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0356	0.0719	0.0719
Trypanosoma cruzi	oligopeptidase b	0.0356	0.0719	0.181
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.414	1	1
Echinococcus granulosus	Dipeptidyl peptidase 9	0.1683	0.3974	0.3974
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.1511	0.3552	1
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0356	0.0719	1
Echinococcus granulosus	xaa pro aminopeptidase	0.0149	0.021	0.021
Entamoeba histolytica	aminopeptidase, putative	0.0149	0.021	0.2923
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0356	0.0719	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0129	0.0161	0.2239
Chlamydia trachomatis	aminopeptidase P	0.0082	0.0046	0.5
Trypanosoma cruzi	aminopeptidase P1, putative	0.0149	0.021	0.0529
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0313	0.0614	0.1545
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0129	0.0161	0.2239
Plasmodium vivax	hypothetical protein, conserved	0.0356	0.0719	1
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.2396	0.5722	0.5722
Trypanosoma brucei	oligopeptidase b	0.0356	0.0719	0.181
Giardia lamblia	Kinase, CMGC GSK	0.0313	0.0614	0.8538
Loa Loa (eye worm)	hypothetical protein	0.1155	0.2678	0.2678
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0356	0.0719	0.0719
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0356	0.0719	1
Trypanosoma brucei	Xaa-Pro aminopeptidase, putative	0.0149	0.021	0.0529
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0313	0.0614	0.0614
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0356	0.0719	0.181
Brugia malayi	prolyl oligopeptidase family protein	0.0356	0.0719	0.0719
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0356	0.0719	1
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0129	0.0161	0.0405
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.1683	0.3974	0.3974
Entamoeba histolytica	hypothetical protein, conserved	0.0149	0.021	0.2922
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0313	0.0614	0.0614
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.1683	0.3974	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0356	0.0719	0.181
Trypanosoma cruzi	hypothetical protein, conserved	0.0356	0.0719	0.181
Plasmodium falciparum	glycogen synthase kinase 3	0.0313	0.0614	0.7934
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0356	0.0719	0.0719
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0356	0.0719	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0313	0.0614	0.0614
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0129	0.0161	0.0161
Brugia malayi	metallopeptidase family M24 containing protein	0.0149	0.021	0.021
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0356	0.0719	0.2024
Entamoeba histolytica	protein kinase, putative	0.0313	0.0614	0.8538
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0313	0.0614	0.0614
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0356	0.0719	1
Brugia malayi	Serine protease Z688.6 precursor	0.0129	0.0161	0.0161
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.1683	0.3974	1
Onchocerca volvulus		0.0082	0.0046	0.0046
Echinococcus granulosus	prolyl endopeptidase	0.0356	0.0719	0.0719
Brugia malayi	prolyl oligopeptidase family protein	0.0356	0.0719	0.0719
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0129	0.0161	0.0161
Brugia malayi	prolyl oligopeptidase family protein	0.0356	0.0719	0.0719
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.414	1	1
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0108	0.0111	0.0279

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 ratio (functional)	= 0.8	Compound was tested for its ability to antagonize the antinociceptive effect of U-69,594 (kappa opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 0.8	Compound was tested for its ability to antagonize the antinociceptive effect of morphine (mu opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 1.5	Compound was tested for its ability to antagonize the antinociceptive effect of DSLET (delta-2 opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 4.4	Compound was tested for its ability to antagonize the antinociceptive effect of DPDPE (delta-1 opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 0.8	Compound was tested for its ability to antagonize the antinociceptive effect of morphine (mu opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 0.8	Compound was tested for its ability to antagonize the antinociceptive effect of U-69,594 (kappa opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 1.5	Compound was tested for its ability to antagonize the antinociceptive effect of DSLET (delta-2 opioid receptor agonist) in mice	ChEMBL.	9171881
ED50 ratio (functional)	= 4.4	Compound was tested for its ability to antagonize the antinociceptive effect of DPDPE (delta-1 opioid receptor agonist) in mice	ChEMBL.	9171881
IC50 ratio (functional)	= 0.24	Antagonist activity against electrically stimulated guinea pig ileum using ethylketazocine (EK) as kappa opioid receptor agonist	ChEMBL.	9171881
IC50 ratio (functional)	= 3.4	Antagonist activity against electrically stimulated guinea pig ileum using morphine (M) as mu opioid receptor agonist	ChEMBL.	9171881
IC50 ratio (functional)	= 0.24	Antagonist activity against electrically stimulated guinea pig ileum using ethylketazocine (EK) as kappa opioid receptor agonist	ChEMBL.	9171881
IC50 ratio (functional)	= 3.4	Antagonist activity against electrically stimulated guinea pig ileum using morphine (M) as mu opioid receptor agonist	ChEMBL.	9171881
IC50 ratio (functional)	= 14.1	Antagonist selectivity ratio measured as delta IC50 to that of mu receptor IC50 values.	ChEMBL.	9171881
IC50 ratio (functional)	= 48	Compound was tested for the antagonist activity on the electrically stimulated mouse vas deferens using DADLE as delta opioid receptor agonist	ChEMBL.	9171881
IC50 ratio (functional)	= 48	Antagonist selectivity ratio measured as delta IC50 to that of mu kappa IC50 values.	ChEMBL.	9171881
Ki (functional)	nM	The compound tested for agonistic activity against Opioid receptor delta 1 using [3H] NT1 as the radioligand; 'c' means apparent noncompetitive inhibition	ChEMBL.	9171881
Ki (functional)	0 nM	The compound tested for agonistic activity against Opioid receptor delta 1 using [3H] NT1 as the radioligand; 'c' means apparent noncompetitive inhibition	ChEMBL.	9171881
Ki (functional)	= 7.81 nM	The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.	ChEMBL.	9171881
Ki (functional)	= 7.81 nM	The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.	ChEMBL.	9171881
Ki (functional)	= 1029 nM	The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]-U-69,594 as the radioligand.	ChEMBL.	9171881
Ki (functional)	= 1029 nM	The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]-U-69,594 as the radioligand.	ChEMBL.	9171881
Max response (functional)	= 4.9 %	Compound was tested for agonistic activity on the electrically stimulated mouse vas deferens (MVD) at 1 microM	ChEMBL.	9171881
Max response (functional)	= 4.9 %	Compound was tested for agonistic activity on the electrically stimulated mouse vas deferens (MVD) at 1 microM	ChEMBL.	9171881
Max response (functional)	= 52 %	Compound was tested for agonistic activity on the electrically stimulated guinea pig ileum (GPI) at 1 microM	ChEMBL.	9171881

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: CHEMBL49704

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 71259