TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 812.058 | Formula: C44H65N11O4
H donors: 9 H acceptors: 5 LogP: 5.84 Rotable bonds: 32
Rule of 5 violations (Lipinski): 3
SMILES: CCCCCCCCCCCCN[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1nc[nH]c1
InChi: 1S/C44H65N11O4/c1-2-3-4-5-6-7-8-9-10-16-23-49-38(27-33-29-48-30-52-33)42(58)55-39(25-31-18-12-11-13-19-31)43(59)53-36(22-17-24-50-44(46)47)41(57)54-37(40(45)56)26-32-28-51-35-21-15-14-20-34(32)35/h11-15,18-21,28-30,36-39,49,51H,2-10,16-17,22-27H2,1H3,(H2,45,56)(H,48,52)(H,53,59)(H,54,57)(H,55,58)(H4,46,47,50)/t36-,37-,38-,39+/m0/s1
InChiKey: FLNONEPLTTUUMZ-BTSKBWHGSA-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	melanocortin 5 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 3 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 4 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 1 receptor	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
Brugia malayi	hypothetical protein	melanocortin 5 receptor	372 aa	314 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0616	0.4469	0.4469
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1306	1	1
Onchocerca volvulus		0.0616	0.4469	0.4149
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0127	0.0547	0.0175
Brugia malayi	nuclear receptor RXR	0.0616	0.4469	0.4469
Brugia malayi	ecdysone receptor	0.0616	0.4469	0.4469
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Brugia malayi	nuclear hormone receptor	0.1306	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0616	0.4469	0.4149
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0616	0.4469	0.4149
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0616	0.4469	0.4149
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1306	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0616	0.4469	0.4469
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1306	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.069	0.5061	0.5061
Brugia malayi	Nuclear hormone receptor-like 1	0.069	0.5061	0.5061
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0616	0.4469	0.4149
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Schistosoma mansoni	RAR-like nuclear receptor	0.1306	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1306	1	1
Mycobacterium ulcerans	glutamate racemase	0.0615	0.4457	1
Brugia malayi	nuclear hormone receptor	0.0616	0.4469	0.4469
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1306	1	1
Brugia malayi	nuclear receptor NHR-88	0.1306	1	1
Schistosoma mansoni	thyroid hormone receptor	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Brugia malayi	hypothetical protein	0.0616	0.4469	0.4469
Loa Loa (eye worm)	hypothetical protein	0.069	0.5061	0.5061
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1306	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0185	0.1016	0.1016
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0177	0.0953	0.0429
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1306	1	1
Brugia malayi	hypothetical protein	0.069	0.5061	0.5061
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.069	0.5061	0.4867
Loa Loa (eye worm)	excitatory amino acid transporter	0.0127	0.0547	0.0547
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1306	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1306	1	1
Brugia malayi	conserved hypotetical protein	0.0616	0.4469	0.4469
Loa Loa (eye worm)	hypothetical protein	0.069	0.5061	0.5061
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.069	0.5061	0.5061
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.1306	1	1
Brugia malayi	steroid hormone receptor	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1598	0.1598
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1306	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0233	0.1395	0.1056
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1306	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1306	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1306	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1306	1	1
Schistosoma mansoni	zinc finger protein	0.0616	0.4469	0.4251
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Brugia malayi	Nuclear hormone receptor-like 1	0.069	0.5061	0.5061
Schistosoma mansoni	metabotropic glutamate receptor	0.0177	0.0953	0.0597
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Brugia malayi	nuclear receptor NHR-88	0.0616	0.4469	0.4469
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1306	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.069	0.5061	0.5061
Brugia malayi	orphan nuclear receptor NR2E1	0.0616	0.4469	0.4469
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1306	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1306	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0616	0.4469	0.4149
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Echinococcus granulosus	nuclear receptor nhr 48	0.0616	0.4469	0.4149
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0258	0.1598	0.1112
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0616	0.4469	0.4251
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1306	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1306	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.1306	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0616	0.4469	0.4149
Schistosoma mansoni	nuclear receptor nhr-48	0.0616	0.4469	0.4251
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0616	0.4469	0.4469
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1306	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0616	0.4469	0.4469
Brugia malayi	nuclear hormone receptor family member odr-7	0.0616	0.4469	0.4469
Brugia malayi	tailless protein	0.0616	0.4469	0.4469
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0616	0.4469	0.4469
Brugia malayi	metabotropic glutamate receptor type 2	0.0106	0.0379	0.0379
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1306	1	1
Onchocerca volvulus		0.0616	0.4469	0.4149
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0616	0.4469	0.4149
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1306	1	1
Schistosoma mansoni	coup transcription factor	0.1306	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1306	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0616	0.4469	0.4469
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1306	1	1
Treponema pallidum	glutamate racemase	0.0615	0.4457	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0258	0.1598	0.1112
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.1306	1	1
Loa Loa (eye worm)	glutamate receptor	0.0211	0.1219	0.1219
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Echinococcus multilocularis	ecdysone induced protein 78C	0.1306	1	1
Mycobacterium leprae	PROBABLE GLUTAMATE RACEMASE MURI	0.0615	0.4457	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.069	0.5061	0.4867
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1306	1	1
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1306	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0616	0.4469	0.4149
Loa Loa (eye worm)	nuclear hormone receptor	0.0616	0.4469	0.4469
Loa Loa (eye worm)	DR-78	0.0616	0.4469	0.4469
Loa Loa (eye worm)	glutamate receptor	0.008	0.0176	0.0176
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1306	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0616	0.4469	0.4149
Loa Loa (eye worm)	hypothetical protein	0.0616	0.4469	0.4469
Mycobacterium tuberculosis	Probable glutamate racemase MurI	0.0615	0.4457	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0211	0.1219	0.1219
Brugia malayi	nuclear receptor NHR-67	0.0616	0.4469	0.4469
Brugia malayi	nuclear receptor RXR	0.069	0.5061	0.5061
Onchocerca volvulus	Bile acid receptor homolog	0.1306	1	1
Chlamydia trachomatis	glutamate symporter	0.0127	0.0547	0.5
Loa Loa (eye worm)	hypothetical protein	0.1306	1	1
Brugia malayi	hypothetical protein	0.069	0.5061	0.5061
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0616	0.4469	0.4469
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0616	0.4469	0.4251
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.069	0.5061	0.4775
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0616	0.4469	0.4149
Brugia malayi	Excitatory amino acid transporter	0.0127	0.0547	0.0547
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1306	1	1
Onchocerca volvulus		0.1306	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0616	0.4469	0.4149
Schistosoma mansoni	nuclear hormone receptor	0.0616	0.4469	0.4251
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1306	1	1
Echinococcus granulosus	FTZ F1 alpha	0.1306	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1306	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1306	1	1
Schistosoma mansoni	thyroid hormone receptor	0.1306	1	1
Schistosoma mansoni	nuclear receptor	0.0616	0.4469	0.4251
Schistosoma mansoni	retinoic acid receptor RXR	0.1306	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1306	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0616	0.4469	0.4251
Schistosoma mansoni	nuclear receptor	0.0616	0.4469	0.4251
Schistosoma mansoni	nuclear hormone receptor	0.1306	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.1306	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.069	0.5061	0.4775
Echinococcus granulosus	thyroid hormone receptor alpha	0.0616	0.4469	0.4149
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.069	0.5061	0.5061
Echinococcus granulosus	ecdysone induced protein 78C	0.1306	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1306	1	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0177	0.0953	0.0429
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0127	0.0547	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1306	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0616	0.4469	0.4149

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 3.07 nM	In vitro agonist potency for Mouse Melanocortin 1 receptor	ChEMBL.	15857138
EC50 (functional)	= 3.07 nM	In vitro agonist potency for Mouse Melanocortin 1 receptor	ChEMBL.	15857138
EC50 (functional)	= 6.3 nM	In vitro agonist potency for Mouse Melanocortin 5 receptor	ChEMBL.	15857138
EC50 (functional)	= 6.3 nM	In vitro agonist potency for Mouse Melanocortin 5 receptor	ChEMBL.	15857138
EC50 (functional)	= 23.4 nM	In vitro agonist potency for Mouse Melanocortin 4 receptor	ChEMBL.	15857138
EC50 (functional)	= 23.4 nM	In vitro agonist potency for Mouse Melanocortin 4 receptor	ChEMBL.	15857138
EC50 (functional)	= 167 nM	In vitro agonist potency for Mouse Melanocortin 3 receptor	ChEMBL.	15857138
EC50 (functional)	= 167 nM	In vitro agonist potency for Mouse Melanocortin 3 receptor	ChEMBL.	15857138

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: CHEMBL195468

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 337854