TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.561 | Formula: C29H31NO4
H donors: 2 H acceptors: 3 LogP: 3.73 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c3c1O[C@@H]1C43CCN(C(C2)[C@]4(O)C[C@@]2(C1=O)CCc1c(C2)cccc1)CC1CC1
InChi: 1S/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/t22?,26-,27+,28?,29+/m0/s1
InChiKey: XALNSWJGDWVXQW-MVSWAQHNSA-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, kappa 1	Starlite/ChEMBL	References
Mus musculus	opioid receptor, mu 1	Starlite/ChEMBL	References
Mus musculus	opioid receptor, delta 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759

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
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.3464	1	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0091	0.0092	0.0092
Schistosoma mansoni	inositol transporter	0.3464	1	1
Echinococcus multilocularis	high affinity choline transporter 1	0.0884	0.2422	0.2422
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0059	0	0.5
Schistosoma mansoni	sodium/solute symporter	0.0884	0.2422	0.2352
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	0.1686	0.1686
Echinococcus granulosus	high affinity choline transporter 1	0.0884	0.2422	0.2422
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Brugia malayi	Sodium:solute symporter family protein	0.0884	0.2422	1
Echinococcus granulosus	microtubule associated protein 2	0.159	0.4496	0.4496
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0884	0.2422	0.2422
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.159	0.4496	0.4445
Schistosoma mansoni	high-affinity choline transporter	0.0884	0.2422	0.2352
Echinococcus granulosus	sodium:glucose cotransporter 2	0.3464	1	1
Loa Loa (eye worm)	hypothetical protein	0.0884	0.2422	1
Echinococcus granulosus	sodium:myo inositol cotransporter	0.3464	1	1
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0884	0.2422	0.2422
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0091	0.0092	1
Echinococcus granulosus	tm gpcr rhodopsin	0.0634	0.1686	0.1686
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Schistosoma mansoni	inositol transporter	0.3464	1	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0091	0.0092	0.5
Loa Loa (eye worm)	hypothetical protein	0.0884	0.2422	1
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.3464	1	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0884	0.2422	1
Onchocerca volvulus		0.0884	0.2422	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.159	0.4496	0.4496
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0092	0.5
Echinococcus multilocularis	solute carrier family 5	0.3464	1	1
Echinococcus granulosus	solute carrier family 5	0.3464	1	1
Brugia malayi	GH02984p	0.0884	0.2422	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0091	0.0092	0.0092
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0059	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 ratio (binding)	= 1.9	Ability of the compound to inhibit binding of ethylketazocine to Opioid receptor kappa 1 was determined using guinea pig ileal longitudinal muscle	ChEMBL.	9301669
IC50 ratio (binding)	= 6.8	Ability of the compound to inhibit binding of DADLE to Opioid receptor delta 1 was determined using mouse vas deferens	ChEMBL.	9301669
IC50 ratio (binding)	= 29.1	Ability of the compound to inhibit binding of morphine to Opioid receptor mu 1 was determined using guinea pig ileal longitudinal muscle	ChEMBL.	9301669
IC50 ratio (binding)	= 1.9	Ability of the compound to inhibit binding of ethylketazocine to Opioid receptor kappa 1 was determined using guinea pig ileal longitudinal muscle	ChEMBL.	9301669
IC50 ratio (binding)	= 6.8	Ability of the compound to inhibit binding of DADLE to Opioid receptor delta 1 was determined using mouse vas deferens	ChEMBL.	9301669
IC50 ratio (binding)	= 29.1	Ability of the compound to inhibit binding of morphine to Opioid receptor mu 1 was determined using guinea pig ileal longitudinal muscle	ChEMBL.	9301669
Ki (binding)	= 0.0019 nM	Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.	ChEMBL.	9301669
Ki (binding)	= 0.0019 nM	Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.	ChEMBL.	9301669
Ki (binding)	= 0.38 nM	Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.	ChEMBL.	9301669
Ki (binding)	= 0.38 nM	Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.	ChEMBL.	9301669
Ki (binding)	> 1000 nM	Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes.	ChEMBL.	9301669
Ki (binding)	> 1000 nM	Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes.	ChEMBL.	9301669
Max response (functional)	= 2 %	Agonist activity of the compound expressed as percent inhibition of contraction of electrically stimulated guinea pig ileal longitudinal muscle at a concentration of 1 microM	ChEMBL.	9301669
Max response (functional)	= 4 %	Agonist activity of the compound expressed as percent inhibition of contraction of electrically stimulated mouse vas deferens at a concentration of 1 microM	ChEMBL.	9301669
Max response (functional)	= 4 %	Agonist activity of the compound expressed as percent inhibition of contraction of electrically stimulated mouse vas deferens at a concentration of 1 microM	ChEMBL.	9301669

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: CHEMBL101694

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 171468