TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.689 | Formula: C31H41N5O3
H donors: 0 H acceptors: 2 LogP: 5.5 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c(c1)OC(C(C)C)CCN1CCC(CC1)n1c(=O)n(c2c1cccc2)Cn1ccnc1C)C
InChi: 1S/C31H41N5O3/c1-22(2)29(39-30-20-26(38-5)11-10-23(30)3)14-18-33-16-12-25(13-17-33)36-28-9-7-6-8-27(28)35(31(36)37)21-34-19-15-32-24(34)4/h6-11,15,19-20,22,25,29H,12-14,16-18,21H2,1-5H3
InChiKey: ULSQCYSSRBVLAT-UHFFFAOYSA-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	opiate receptor-like 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	opiate receptor-like 1	370 aa	349 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0062	0.0688	0.1349
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0495	0.0988
Schistosoma mansoni	zinc finger protein	0.0015	0.0117	0.0233
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0012	0.008	1
Brugia malayi	hypothetical protein	0.0012	0.008	0.0176
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0122	0.0434
Brugia malayi	Bromodomain containing protein	0.0077	0.0879	0.6841
Schistosoma mansoni	cpg binding protein	0.0033	0.0327	0.0654
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0146	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0122	0.0434
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0495	0.048
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0495	0.0961
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0012	0.008	1
Brugia malayi	PHD-finger family protein	0.0027	0.0256	0.1646
Schistosoma mansoni	hypothetical protein	0.0021	0.0183	0.0365
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0632	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0012	0.008	0.016
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0227	0.0212
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0122	0.0215
Mycobacterium ulcerans	aminopeptidase N PepN	0.0012	0.008	0.5
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0117	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0546	0.1935
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0495	0.0961
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0235	0.282	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0146	0.0292
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0227	0.0453
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0012	0.008	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0146	0.0518
Echinococcus granulosus	dnaJ subfamily B	0.0413	0.5008	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.008	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0034	0.035	0.1241
Echinococcus multilocularis	cpg binding protein	0.0033	0.0327	0.0313
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0037	0.0131
Echinococcus granulosus	GPCR family 2	0.0016	0.0122	0.0215
Echinococcus multilocularis	zinc finger protein	0.0021	0.019	0.0175
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0018	0.0146	0.0131
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0012	0.008	0.5
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0012	0.008	0.0065
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0122	0.0528
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0012	0.008	0.016
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.008	0.013
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0012	0.008	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0138	0.0276
Brugia malayi	hypothetical protein	0.0012	0.008	0.0176
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0012	0.008	0.0285
Echinococcus granulosus	zinc finger protein	0.0021	0.019	0.035
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0012	0.008	0.0065
Brugia malayi	hypothetical protein	0.0108	0.1257	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.008	0.013
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0433	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0012	0.008	0.0285
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0283	0.1871
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0122	0.0215
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.008	0.013
Schistosoma mansoni	hypothetical protein	0.0015	0.0117	0.0233
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0122	0.0107
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0122	0.0107
Schistosoma mansoni	cpg binding protein	0.0029	0.0283	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0805	0.2855
Onchocerca volvulus		0.0029	0.0283	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0235	0.282	0.5631
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0012	0.008	0.0065
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0546	0.4063
Schistosoma mansoni	cpg binding protein	0.0033	0.0327	0.0654
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0122	0.0107
Schistosoma mansoni	hypothetical protein	0.0016	0.0122	0.0245
Echinococcus multilocularis	dnaJ subfamily B	0.0413	0.5008	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0012	0.008	0.5
Echinococcus multilocularis	aminopeptidase N	0.0012	0.008	0.0065
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0146	0.0518
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0117	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0546	0.1935
Schistosoma mansoni	hypothetical protein	0.0034	0.035	0.0699
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0235	0.282	0.5618
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0037	0.0044
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.0373	0.0358
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0062	0.0688	0.0674
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0283	0.1005
Brugia malayi	Peptidase family M1 containing protein	0.0012	0.008	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0477	0.169
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0015	0.003
Entamoeba histolytica	aminopeptidase, putative	0.0012	0.008	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0037	0.0022
Echinococcus granulosus	histone lysine methyltransferase setb	0.0018	0.0146	0.0262
Trypanosoma brucei	ISWI complex protein	0.0015	0.0117	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0138	0.0247
Leishmania major	hypothetical protein, conserved	0.0015	0.0117	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.008	0.013
Mycobacterium ulcerans	aminopeptidase N PepN	0.0012	0.008	0.5
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0012	0.008	0.016
Brugia malayi	Bromodomain containing protein	0.0039	0.0402	0.2865
Brugia malayi	Peptidase family M1 containing protein	0.0012	0.008	0.0176
Schistosoma mansoni	hypothetical protein	0.0016	0.0122	0.0245
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0495	0.1754
Schistosoma mansoni	bromodomain containing protein	0.0066	0.0733	0.1464
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0495	0.048
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0495	0.0988
Schistosoma mansoni	hypothetical protein	0.0016	0.0122	0.0245
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0235	0.282	0.2809
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0012	0.008	0.0065
Schistosoma mansoni	zinc finger protein	0.0021	0.019	0.038
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0183	0.0648
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0683	0.1364
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.008	0.013
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0227	0.0424
Brugia malayi	Peptidase family M1 containing protein	0.0012	0.008	0.0176
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0012	0.008	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0546	0.4063
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.035	0.2427
Loa Loa (eye worm)	TATA binding protein associated factor	0.0012	0.008	0.0285
Schistosoma mansoni	hypothetical protein	0.0413	0.5008	1
Echinococcus granulosus	aminopeptidase N	0.0012	0.008	0.013
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0495	0.3637
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0012	0.008	0.5
Brugia malayi	TATA binding protein associated factor	0.0012	0.008	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0403	0.143
Echinococcus granulosus	cpg binding protein	0.0033	0.0327	0.0625
Loa Loa (eye worm)	aminopeptidase N	0.0012	0.008	0.0285
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.008	0.013
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0138	0.0276
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0138	0.0123
Schistosoma mansoni	hypothetical protein	0.0016	0.0122	0.0245
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0012	0.008	0.016
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0495	0.0988
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0122	0.0528
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0012	0.008	0.0065
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.0373	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0012	0.008	0.0285

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 105 %	Agonist activity at human NOP receptor expressed in CHO cells assessed as forskolin-induced cAMP relative to NC	ChEMBL.	18249547
IC50 (functional)	= 361.3 nM	Agonist activity at human NOP receptor expressed in CHO cells assessed as forskolin-induced cAMP	ChEMBL.	18249547
Ki (binding)	= -8.31	Displacement of [3H]Nociceptin from human NOP receptor expressed in CHO cells	ChEMBL.	18249547
Ki (binding)	= -6.91	Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells	ChEMBL.	18249547
Log Ki (binding)	= 6.91	Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells	ChEMBL.	18249547
Log Ki (binding)	= 8.31	Displacement of [3H]Nociceptin from human NOP receptor expressed in CHO cells	ChEMBL.	18249547
Selectivity ratio (binding)	= 25.1	Selectivity for human mu opioid receptor to human NOP receptor	ChEMBL.	18249547

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: CHEMBL406647

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 515111