TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 406.521 | Formula: C24H30N4O2
H donors: 4 H acceptors: 3 LogP: 3.69 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC([C@@H](c1[nH]cc(n1)c1ccccc1)NC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)C
InChi: 1S/C24H30N4O2/c1-14(2)22(23-26-13-21(27-23)17-8-6-5-7-9-17)28-24(30)20(25)12-19-15(3)10-18(29)11-16(19)4/h5-11,13-14,20,22,29H,12,25H2,1-4H3,(H,26,27)(H,28,30)/t20-,22-/m0/s1
InChiKey: PDVXMTJMSOJRFG-UNMCSNQZSA-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
Rattus norvegicus	Delta opioid receptor	Starlite/ChEMBL	References
Rattus norvegicus	Mu opioid receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus granulosus	tm gpcr rhodopsin	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	ORL1-like opioid receptor	Delta opioid receptor	372 aa	300 aa	24.7 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.2 %
Echinococcus granulosus	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	27.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Delta opioid receptor	372 aa	315 aa	28.6 %
Onchocerca volvulus		Delta opioid receptor	372 aa	316 aa	26.9 %
Loa Loa (eye worm)	neuropeptide F receptor	Delta opioid receptor	372 aa	317 aa	23.3 %
Schistosoma japonicum	Rhodopsin, putative	Mu opioid receptor	398 aa	328 aa	23.2 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Mu opioid receptor	398 aa	334 aa	23.1 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Delta opioid receptor	372 aa	320 aa	25.6 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Delta opioid receptor	372 aa	366 aa	22.7 %
Schistosoma mansoni	neuropeptide F-like receptor	Mu opioid receptor	398 aa	335 aa	20.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Mu opioid receptor	398 aa	397 aa	22.7 %
Onchocerca volvulus		Delta opioid receptor	372 aa	353 aa	21.0 %
Onchocerca volvulus		Delta opioid receptor	372 aa	344 aa	22.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Delta opioid receptor	372 aa	353 aa	29.2 %
Onchocerca volvulus		Delta opioid receptor	372 aa	386 aa	22.8 %
Onchocerca volvulus		Delta opioid receptor	372 aa	349 aa	22.1 %
Echinococcus multilocularis	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	28.5 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Mu opioid receptor	398 aa	323 aa	24.1 %
Brugia malayi	GnHR receptor homolog	Delta opioid receptor	372 aa	313 aa	18.5 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0127	0.0491	0.2776
Brugia malayi	serine/threonine kinase 12	0.0177	0.1193	0.1193
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0177	0.1193	0.5
Trichomonas vaginalis	STE family protein kinase	0.0131	0.0546	0.3086
Leishmania major	protein kinase, putative	0.0177	0.1193	0.5
Entamoeba histolytica	protein kinase, putative	0.0219	0.1768	1
Loa Loa (eye worm)	AUR protein kinase	0.0177	0.1193	0.1193
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0177	0.1193	0.0907
Schistosoma mansoni	hypothetical protein	0.0127	0.0491	0.2776
Echinococcus multilocularis	aurora kinase A	0.0177	0.1193	0.0907
Trichomonas vaginalis	AGC family protein kinase	0.0177	0.1193	0.6748
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0219	0.1768	0.1649
Loa Loa (eye worm)	hypothetical protein	0.0215	0.1713	0.1713
Entamoeba histolytica	protein kinase, putative	0.0131	0.0546	0.0429
Loa Loa (eye worm)	AUR protein kinase	0.0177	0.1193	0.1193
Trichomonas vaginalis	AGC family protein kinase	0.0177	0.1193	0.6748
Trichomonas vaginalis	AGC family protein kinase	0.0177	0.1193	0.6748
Schistosoma mansoni	protein kinase	0.0219	0.1768	1
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0177	0.1193	0.5
Schistosoma mansoni	hypothetical protein	0.0127	0.0491	0.2776
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0219	0.1768	0.1649
Schistosoma mansoni	protein kinase	0.0131	0.0546	0.3086
Entamoeba histolytica	protein kinase , putative	0.0177	0.1193	0.5499
Brugia malayi	WH1 domain containing protein	0.0127	0.0491	0.0491
Toxoplasma gondii	aurora kinase	0.0177	0.1193	0.5
Schistosoma mansoni	hypothetical protein	0.0127	0.0491	0.2776
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0219	0.1768	0.1649
Entamoeba histolytica	protein kinase, putative	0.0177	0.1193	0.5499
Brugia malayi	serine/threonine-protein kinase 6	0.0177	0.1193	0.1193
Echinococcus multilocularis	PAK box P21 Rho binding	0.0131	0.0546	0.0071
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0177	0.1193	0.5499
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0219	0.1768	0.1649
Entamoeba histolytica	protein kinase, putative	0.0177	0.1193	0.5499
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0219	0.1768	0.1649
Schistosoma mansoni	protein kinase	0.0127	0.0491	0.2776
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0631	0.75	0.9055
Echinococcus granulosus	tm gpcr rhodopsin	0.0631	0.75	0.9055
Giardia lamblia	Kinase, STE STE20	0.0219	0.1768	1
Trichomonas vaginalis	STE family protein kinase	0.0219	0.1768	1
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0177	0.1193	0.5499
Brugia malayi	serine/threonine protein kinase 6	0.0177	0.1193	0.1193
Schistosoma mansoni	protein kinase	0.0177	0.1193	0.6748
Brugia malayi	P21-Rho-binding domain containing protein	0.0127	0.0491	0.0491
Trichomonas vaginalis	STE family protein kinase	0.0219	0.1768	1
Brugia malayi	Protein kinase domain	0.0219	0.1768	0.1768
Entamoeba histolytica	p21-activated kinase	0.0219	0.1768	1
Schistosoma mansoni	tyrosine kinase	0.0127	0.0491	0.2776
Trichomonas vaginalis	conserved hypothetical protein	0.0215	0.1713	0.969
Trichomonas vaginalis	AGC family protein kinase	0.0177	0.1193	0.6748
Brugia malayi	P21-Rho-binding domain containing protein	0.0127	0.0491	0.0491
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0683	0.8232	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0177	0.1193	0.0907
Schistosoma mansoni	protein kinase	0.0219	0.1768	1
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0683	0.8232	1
Loa Loa (eye worm)	AUR protein kinase	0.0177	0.1193	0.1193
Entamoeba histolytica	protein kinase, putative	0.0131	0.0546	0.0429
Entamoeba histolytica	protein kinase, putative	0.0131	0.0546	0.0429
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0177	0.1193	0.5499
Entamoeba histolytica	protein kinase domain containing protein	0.0177	0.1193	0.5499
Trichomonas vaginalis	STE family protein kinase	0.0219	0.1768	1
Trypanosoma cruzi	aurora B kinase, putative	0.0177	0.1193	1
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.0491	0.2776
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0127	0.0491	0.0491
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0219	0.1768	0.1649
Trypanosoma brucei	aurora B kinase	0.0177	0.1193	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0177	0.1193	0.6748
Trichomonas vaginalis	STE family protein kinase	0.0219	0.1768	1
Echinococcus granulosus	aurora kinase A	0.0177	0.1193	0.0907

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay	ChEMBL.	22695132
EC50 (functional)		Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay	ChEMBL.	22695132
Ki (binding)	= 121 nM	Binding affinity to rat mu opioid receptor	ChEMBL.	22695132
Ki (binding)	= 5198 nM	Binding affinity to rat delta opioid receptor	ChEMBL.	22695132

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: CHEMBL2159112

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 1724126