TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.442 | Formula: C21H25N3O3
H donors: 3 H acceptors: 3 LogP: 0.85 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C@@]1(N)CC[C@@]2(C34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
InChi: 1S/C21H25N3O3/c22-11-19(23)5-6-21(26)15-9-13-3-4-14(25)17-16(13)20(21,18(19)27-17)7-8-24(15)10-12-1-2-12/h3-4,12,15,18,25-26H,1-2,5-10,23H2/t15-,18+,19+,20?,21-/m1/s1
InChiKey: NJXBTWLCWPWEDI-FPYSXHMUSA-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
Schistosoma mansoni	smdr2	0.0138	0.0901	0.506
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0886	0.4976
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Schistosoma mansoni	spingomyelin synthetase-related	0.0057	0.0098	0.0548
Trichomonas vaginalis	ABC transporter, putative	0.0138	0.0901	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0138	0.0901	0.506
Brugia malayi	multidrug resistance protein 3	0.0138	0.0901	0.4774
Entamoeba histolytica	P-glycoprotein-2	0.0138	0.0901	0.0812
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0138	0.0901	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0726	0.4076
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0138	0.0901	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0137	0.0886	0.4976
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0138	0.0901	1
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0057	0.0098	0.1083
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0098	0.0548
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0098	0.0548
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0057	0.0098	0.1083
Trichomonas vaginalis	ABC transporter, putative	0.0138	0.0901	1
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0057	0.0098	0.1083
Entamoeba histolytica	P-glyco protein 6, putative	0.0138	0.0901	0.0812
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0138	0.0901	0.506
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0138	0.0901	1
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0121	0.0726	0.3732
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0138	0.0901	0.506
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0138	0.0901	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0138	0.0901	0.506
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0138	0.0901	0.506
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0901	0.506
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Trichomonas vaginalis	ABC transporter, putative	0.0138	0.0901	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0138	0.0901	0.506
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0137	0.0886	0.4976
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0098	0.0548
Echinococcus granulosus	multidrug resistance protein 1	0.0138	0.0901	0.506
Trichomonas vaginalis	taga, putative	0.0138	0.0901	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0138	0.0901	1
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0057	0.0098	0.0548
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0057	0.0098	0.1083
Trichomonas vaginalis	abcb9, putative	0.0138	0.0901	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0542	0.4903	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0138	0.0901	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0098	0.1083
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0057	0.0098	0.1083
Entamoeba histolytica	P-glycoprotein-5	0.0138	0.0901	0.0812
Echinococcus multilocularis	multidrug resistance protein 1	0.0138	0.0901	0.506
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0057	0.0098	0.1083
Trichomonas vaginalis	ABC transporter, putative	0.0138	0.0901	1
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0542	0.4903	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0097	0.0487	0.5408
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0098	0.0548
Schistosoma mansoni	peptidylglycine monooxygenase	0.0121	0.0726	0.4076
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0121	0.0726	0.4076
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Trichomonas vaginalis	hypothetical protein	0.0057	0.0098	0.1083
Plasmodium falciparum	multidrug resistance protein 1	0.0138	0.0901	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0138	0.0901	0.506
Loa Loa (eye worm)	multidrug resistance protein 3	0.0138	0.0901	0.506
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0227	0.1781	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1781	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0138	0.0901	1
Schistosoma mansoni	cathepsin D (A01 family)	0.014	0.0914	0.5134
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0138	0.0901	0.0812
Schistosoma mansoni	multidrug resistance protein	0.0138	0.0901	0.506
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0098	0.0548
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0542	0.4903	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0138	0.0901	0.506
Entamoeba histolytica	P-glycoprotein-2	0.0138	0.0901	0.0812
Trichomonas vaginalis	abcb9, putative	0.0138	0.0901	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0227	0.1781	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0138	0.0901	0.0812
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0057	0.0098	0.0548
Brugia malayi	ABC transporter family protein	0.0138	0.0901	0.4774
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Echinococcus granulosus	multidrug resistance protein 1	0.0097	0.0487	0.2737
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0138	0.0901	0.506
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0138	0.0901	0.506
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0057	0.0098	0.1083
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0138	0.0901	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0138	0.0901	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0138	0.0901	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0059	0.0119	0.0129
Trichomonas vaginalis	abcb9, putative	0.0138	0.0901	1
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0057	0.0098	0.1083
Echinococcus granulosus	multidrug resistance protein 1	0.0138	0.0901	0.506
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0138	0.0901	0.506
Toxoplasma gondii	hypothetical protein	0.0057	0.0098	0.1083
Entamoeba histolytica	P-glycoprotein-1	0.0138	0.0901	0.0812
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0138	0.0901	0.506
Schistosoma mansoni	cathepsin D (A01 family)	0.014	0.0914	0.5134
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0901	0.506
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0057	0.0098	0.1083
Echinococcus granulosus	multidrug resistance protein 1	0.0097	0.0487	0.2737
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0542	0.4903	1
Onchocerca volvulus		0.0138	0.0901	0.5
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0227	0.1781	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0542	0.4903	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0138	0.0901	1
Schistosoma mansoni	multidrug resistance protein	0.0138	0.0901	0.506
Echinococcus multilocularis	multidrug resistance protein 1	0.0097	0.0487	0.2737
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0138	0.0901	1
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0061	0.0137	0.0235
Schistosoma mansoni	multidrug resistance protein	0.0138	0.0901	0.506
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0227	0.1781	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0138	0.0901	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0098	0.0548

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 ratio (binding)	= 2.5	Delta opioid activity of the compound was determined on Mouse vas deference using DADLE as standard	ChEMBL.	8627605
IC50 ratio (binding)	= 2.5	Delta opioid activity of the compound was determined on Mouse vas deference using DADLE as standard	ChEMBL.	8627605
IC50 ratio (binding)	= 17.5	Kappa opioid activity of the compound was evaluated on electrically stimulated guinea pig ileum by using ethylketazocine(EK) as standard.	ChEMBL.	8627605
IC50 ratio (binding)	= 79	Mu opioid activity of the compound was evaluated on electrically stimulated guinea pig ileum by using morphine(M) as standard.	ChEMBL.	8627605
Ke (functional)	= 1.3 nM	Ke value is obtained from IC50 ratio value of the compound when compared with Opioid receptor mu 1 agonist in Guinea pig Ileum using DAMGO as radioligand	ChEMBL.	8627605
Ke (functional)	= 1.3 nM	Ke value is obtained from IC50 ratio value of the compound when compared with Opioid receptor mu 1 agonist in Guinea pig Ileum using DAMGO as radioligand	ChEMBL.	8627605
Ke (functional)	= 6 nM	Ke value was obtained from IC50 ratio values of the compound when compared with Opioid receptor kappa 1 agonist in Guinea pig Ileum using EK as radioligand	ChEMBL.	8627605
Ke (functional)	= 6 nM	Ke value was obtained from IC50 ratio values of the compound when compared with Opioid receptor kappa 1 agonist in Guinea pig Ileum using EK as radioligand	ChEMBL.	8627605
Ke (functional)	= 67 nM	Ke value is obtained from IC50 ratio values of the compound when compared with delta opioid agonists in MVD preparations using DADLE as radioligand	ChEMBL.	8627605
Ke (functional)	= 67 nM	Ke value is obtained from IC50 ratio values of the compound when compared with delta opioid agonists in MVD preparations using DADLE as radioligand	ChEMBL.	8627605
Ke ratio (binding)	= 4.7	Selectivity ratio between morphine and ethylketazocine potencies in GPI and MVD preparations	ChEMBL.	8627605
Ke ratio (binding)	= 52	Selectivity ratio between DADLE and ethylketazocine potencies in GPI and MVD preparations	ChEMBL.	8627605

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: CHEMBL299643

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 78018