TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.064 | Formula: C30H35ClN2O3
H donors: 2 H acceptors: 1 LogP: 4.77 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@@]12CC[C@]3(C[C@@H]1CNC/C=C/c1ccc(cc1)Cl)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)C)ccc2O
InChi: 1S/C30H35ClN2O3/c1-33-15-13-29-25-20-7-10-23(34)26(25)36-27(29)30(35-2)12-11-28(29,24(33)16-20)17-21(30)18-32-14-3-4-19-5-8-22(31)9-6-19/h3-10,21,24,27,32,34H,11-18H2,1-2H3/b4-3+/t21-,24-,27-,28-,29+,30+/m1/s1
InChiKey: IPCUROXJWYEEMT-HZLTZPQRSA-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, mu 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, kappa 1	Starlite/ChEMBL	References
Homo sapiens	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Steroid receptor seven-up type 2	0.0395	0.2963	0.3096
Loa Loa (eye worm)	hypothetical protein	0.0751	0.5905	0.6193
Brugia malayi	Nuclear hormone receptor-like 1	0.0395	0.2963	0.3096
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0395	0.2963	0.5989
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1425	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0395	0.2963	0.8905
Schistosoma mansoni	RAR-like nuclear receptor	0.0395	0.2963	0.8905
Schistosoma mansoni	retinoic acid receptor RXR	0.0395	0.2963	0.8905
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0186	0.1241	0.2484
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0395	0.2963	0.3096
Brugia malayi	photoreceptor-specific nuclear receptor	0.0395	0.2963	0.3096
Echinococcus granulosus	ecdysone induced protein 78C	0.0395	0.2963	0.5989
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0395	0.2963	0.3096
Brugia malayi	hypothetical protein	0.0209	0.1425	0.1478
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0395	0.2963	0.5989
Loa Loa (eye worm)	steroid hormone receptor	0.0395	0.2963	0.3096
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0209	0.1425	0.2859
Brugia malayi	nuclear hormone receptor family member odr-7	0.0186	0.1241	0.1284
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0186	0.1241	0.2484
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0395	0.2963	0.5989
Schistosoma mansoni	thyroid hormone receptor	0.0395	0.2963	0.8905
Brugia malayi	Glycosyl hydrolases family 2, sugar binding domain containing protein	0.119	0.9523	1
Brugia malayi	nuclear receptor NHR-88	0.0186	0.1241	0.1284
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0395	0.2963	0.3096
Schistosoma mansoni	hypothetical protein	0.0438	0.3321	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Onchocerca volvulus	Bile acid receptor homolog	0.0395	0.2963	1
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Brugia malayi	nuclear receptor NHR-67	0.0186	0.1241	0.1284
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0395	0.2963	0.3096
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0209	0.1425	0.4205
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0395	0.2963	0.3096
Echinococcus multilocularis	ecdysone induced protein 78C	0.0395	0.2963	0.5989
Brugia malayi	manba-prov protein	0.0405	0.3043	0.318
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0186	0.1241	0.2484
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0395	0.2963	0.3096
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0395	0.2963	0.8905
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0395	0.2963	0.3096
Trichomonas vaginalis	beta-galactosidase, putative	0.1247	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0186	0.1241	0.2484
Schistosoma mansoni	nuclear receptor	0.0186	0.1241	0.3641
Loa Loa (eye worm)	beta-glucuronidase	0.1156	0.9245	0.9707
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0209	0.1425	0.4205
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0395	0.2963	0.5989
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0395	0.2963	0.5989
Schistosoma mansoni	coup transcription factor	0.0395	0.2963	0.8905
Brugia malayi	steroid hormone receptor	0.0395	0.2963	0.3096
Loa Loa (eye worm)	glycosyl hydrolase family 2	0.119	0.9523	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0395	0.2963	0.5989
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0395	0.2963	0.5989
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0395	0.2963	0.3096
Schistosoma mansoni	nuclear hormone receptor	0.0186	0.1241	0.3641
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1425	0.1478
Brugia malayi	Nuclear hormone receptor E75	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Brugia malayi	ecdysone receptor	0.0186	0.1241	0.1284
Loa Loa (eye worm)	nuclear hormone receptor	0.0186	0.1241	0.1284
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0395	0.2963	0.3096
Brugia malayi	Beta-glucuronidase precursor	0.1156	0.9245	0.9707
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0395	0.2963	0.3096
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1425	0.1478
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0395	0.2963	0.3096
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0395	0.2963	0.3096
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0395	0.2963	0.3096
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0395	0.2963	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0395	0.2963	0.8905
Onchocerca volvulus	Protein ultraspiracle homolog	0.0395	0.2963	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	0.4933	1
Brugia malayi	ecdysteroid receptor	0.0395	0.2963	0.3096
Brugia malayi	hypothetical protein	0.0186	0.1241	0.1284
Echinococcus granulosus	FTZ F1 alpha	0.0395	0.2963	0.5989
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0186	0.1241	0.1284
Echinococcus multilocularis	FTZ F1 alpha	0.0395	0.2963	0.5989
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1425	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1425	0.1478
Schistosoma mansoni	thyroid hormone receptor	0.0395	0.2963	0.8905
Schistosoma mansoni	zinc finger protein	0.0186	0.1241	0.3641
Brugia malayi	nuclear receptor NHR-88	0.0395	0.2963	0.3096
Schistosoma mansoni	nuclear receptor nhr-48	0.0186	0.1241	0.3641
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0395	0.2963	0.8905
Brugia malayi	hypothetical protein	0.0186	0.1241	0.1284
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0186	0.1241	0.2484
Loa Loa (eye worm)	DR-78	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Echinococcus granulosus	tm gpcr rhodopsin	0.0634	0.4933	1
Brugia malayi	nuclear hormone receptor	0.0395	0.2963	0.3096
Echinococcus granulosus	thyroid hormone receptor alpha	0.0186	0.1241	0.2484
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Brugia malayi	conserved hypotetical protein	0.0186	0.1241	0.1284
Brugia malayi	Nuclear hormone receptor E75	0.0186	0.1241	0.1284
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0186	0.1241	0.3641
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0395	0.2963	0.5989
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0395	0.2963	0.5989
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0395	0.2963	0.3096
Schistosoma mansoni	nuclear receptor	0.0186	0.1241	0.3641
Onchocerca volvulus		0.0395	0.2963	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0395	0.2963	0.3096
Schistosoma mansoni	beta-mannosidase	0.0405	0.3043	0.9149
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0395	0.2963	0.3096
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0395	0.2963	0.8905
Echinococcus multilocularis	nuclear receptor nhr 48	0.0186	0.1241	0.2484
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0395	0.2963	0.3096
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0186	0.1241	0.2484
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0395	0.2963	0.3096
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0186	0.1241	0.2484
Brugia malayi	nuclear receptor RXR	0.0186	0.1241	0.1284
Schistosoma mansoni	nuclear hormone receptor	0.0395	0.2963	0.8905
Brugia malayi	Nuclear hormone receptor-like 1	0.0209	0.1425	0.1478
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0395	0.2963	0.8905
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Schistosoma mansoni	nuclear hormone receptor	0.0186	0.1241	0.3641
Echinococcus granulosus	nuclear receptor nhr 48	0.0186	0.1241	0.2484
Brugia malayi	orphan nuclear receptor NR2E1	0.0186	0.1241	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0395	0.2963	0.3096
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0209	0.1425	0.2859
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0186	0.1241	0.3641
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0186	0.1241	0.1284
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0209	0.1425	0.1478
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0186	0.1241	0.2484
Brugia malayi	Nuclear hormone receptor-like 1	0.0209	0.1425	0.1478
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0395	0.2963	0.5989
Brugia malayi	nuclear hormone receptor	0.0186	0.1241	0.1284
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0395	0.2963	0.5989
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0395	0.2963	0.3096
Trichomonas vaginalis	conserved hypothetical protein	0.1247	1	1
Trichomonas vaginalis	beta-mannosidase, putative	0.0405	0.3043	0.3043
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0395	0.2963	0.5989
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0395	0.2963	0.3096
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0395	0.2963	0.5989
Entamoeba histolytica	beta-galactosidase, putative	0.0843	0.6661	0.5
Brugia malayi	hypothetical protein	0.0209	0.1425	0.1478
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0395	0.2963	0.8905
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0395	0.2963	0.5989
Brugia malayi	nuclear receptor RXR	0.0209	0.1425	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1241	0.1284
Brugia malayi	tailless protein	0.0186	0.1241	0.1284
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0186	0.1241	0.2484

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 24 %	Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding relative to U69593	ChEMBL.	17887741
Activity (functional)	= 39 %	Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding relative to DPDPE	ChEMBL.	17887741
Activity (functional)	= 67 %	Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding relative to DAMGO	ChEMBL.	17887741
EC50 (functional)	= 5.37 nM	Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding	ChEMBL.	17887741
EC50 (functional)	= 14.2 nM	Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding	ChEMBL.	17887741
EC50 (functional)	= 62.5 nM	Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding	ChEMBL.	17887741
Ki (binding)	= 0.68 nM	Displacement of [3H]DAMGO from human cloned mu opioid receptor	ChEMBL.	17887741
Ki (binding)	= 9.95 nM	Displacement of [3H]U69593 from human cloned kappa opioid receptor	ChEMBL.	17887741
Ki (binding)	= 60.3 nM	Displacement of [3H]DPDPE from human cloned delta opioid receptor	ChEMBL.	17887741

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: CHEMBL2113312

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 934014