TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 527.654 | Formula: C32H37N3O4
H donors: 4 H acceptors: 3 LogP: 3.72 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCCC(=O)NCCc1ccc2c(c1)c1C[C@@]3(O)C4Cc5c6[C@]3([C@H](c1[nH]2)Oc6c(O)cc5)CCN4CC1CC1
InChi: 1S/C32H37N3O4/c1-2-3-26(37)33-12-10-18-6-8-23-21(14-18)22-16-32(38)25-15-20-7-9-24(36)29-27(20)31(32,30(39-29)28(22)34-23)11-13-35(25)17-19-4-5-19/h6-9,14,19,25,30,34,36,38H,2-5,10-13,15-17H2,1H3,(H,33,37)/t25?,30-,31-,32+/m0/s1
InChiKey: RSKTZPYYFJYNFU-DOSVXBPLSA-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
Homo sapiens	opioid receptor, delta 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, mu 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, kappa 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	hypothetical protein, conserved	0.1527	0.3371	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0293	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	conserved hypothetical protein	0.0184	0.0047	0.1478
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.4205	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0293	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0293	0.0316	0.0316
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0293	0.0316	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0293	0.0316	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0047	0.1478
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0293	0.0316	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0293	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Giardia lamblia	GTOR	0.0293	0.0316	0.5
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0184	0.0047	0.1478
Echinococcus granulosus	tm gpcr rhodopsin	0.0634	0.116	0.116
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	0.116	0.116
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0184	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0293	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0293	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0293	0.0316	0.0316
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0293	0.0316	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0293	0.0316	0.0316
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0293	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trypanosoma cruzi	hypothetical protein, conserved	0.1471	0.3232	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0293	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0316	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0293	0.0316	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0293	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0293	0.0316	0.0978

Activities

Activity type	Activity value	Assay description	Source	Reference
Ke (binding)	= 0.3 nM	Ability to displace DPDPE from human recombinant Opioid receptor delta 1 in CHO cells using [35S]- GTPgama S Assay	ChEMBL.	12519069
Ke (binding)	= 0.3 nM	Ability to displace DPDPE from human recombinant Opioid receptor delta 1 in CHO cells using [35S]- GTPgama S Assay	ChEMBL.	12519069
Ke (binding)	= 0.35 nM	Ability to displace U-69,593 from human recombinant Opioid receptor kappa 1 in CHO cells using [35S]- GTPgama S Assay	ChEMBL.	12519069
Ke (binding)	= 0.35 nM	Ability to displace U-69,593 from human recombinant Opioid receptor kappa 1 in CHO cells using [35S]- GTPgama S Assay	ChEMBL.	12519069
Ke (binding)	= 3.17 nM	Ability to displace DAMGO from human recombinant Opioid receptor mu 1 in CHO cells using [35S]- GTPgama S Assay	ChEMBL.	12519069
Ke (binding)	= 3.17 nM	Ability to displace DAMGO from human recombinant Opioid receptor mu 1 in CHO cells using [35S]- GTPgama S Assay	ChEMBL.	12519069
Ki (binding)	= 0.85 nM	Ability to displace [3H]-U69,593 from human recombinant Opioid receptor kappa 1 in CHO cells	ChEMBL.	12519069
Ki (binding)	= 0.85 nM	Ability to displace [3H]-U69,593 from human recombinant Opioid receptor kappa 1 in CHO cells	ChEMBL.	12519069
Ki (binding)	= 3.7 nM	Ability to displace [3H]-DPDPE from human recombinant Opioid receptor delta 1 in CHO cells	ChEMBL.	12519069
Ki (binding)	= 3.7 nM	Ability to displace [3H]-DPDPE from human recombinant Opioid receptor delta 1 in CHO cells	ChEMBL.	12519069
Ki (binding)	= 30.97 nM	Ability to displace [3H]-DAMGO from human recombinant Opioid receptor mu 1 in CHO cells	ChEMBL.	12519069
Ki (binding)	= 30.97 nM	Ability to displace [3H]-DAMGO from human recombinant Opioid receptor mu 1 in CHO cells	ChEMBL.	12519069
Ratio (binding)	= 1	Selectivity between delta receptor and kappa receptor	ChEMBL.	12519069
Ratio (binding)	= 4	Selectivity between delta receptor and kappa receptor	ChEMBL.	12519069
Ratio (binding)	= 9	Selectivity between mu receptor and kappa receptor	ChEMBL.	12519069
Ratio (binding)	= 36	Selectivity between mu receptor and kappa receptor	ChEMBL.	12519069

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: CHEMBL110487
PubChem: 11591805

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 178425