Detailed information for compound 210145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 752.862 | Formula: C39H48N10O6
  • H donors: 9 H acceptors: 6 LogP: 1.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCC(=O)NCCC[C@@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)C(=O)N)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C39H48N10O6/c40-35(52)29-11-5-17-43-33(50)15-16-34(51)46-31(20-23-13-14-24-7-1-2-8-25(24)19-23)37(54)48-30(12-6-18-44-39(41)42)36(53)49-32(38(55)47-29)21-26-22-45-28-10-4-3-9-27(26)28/h1-4,7-10,13-14,19,22,29-32,45H,5-6,11-12,15-18,20-21H2,(H2,40,52)(H,43,50)(H,46,51)(H,47,55)(H,48,54)(H,49,53)(H4,41,42,44)/t29-,30+,31+,32-/m1/s1
  • InChiKey: FWQGDGPDBUUACD-OKDNLZPVSA-N  


Substructure search Similarity search

Network

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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 melanocortin 4 receptor Starlite/ChEMBL References
Homo sapiens melanocortin 3 receptor Starlite/ChEMBL References
Homo sapiens melanocortin 5 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 325 aa 311 aa 20.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.4034 1 1
Loa Loa (eye worm) hypothetical protein 0.0348 0.0265 0.1652
Echinococcus multilocularis thymidine phosphorylase 0.4034 1 1
Onchocerca volvulus Arrow homolog 0.0248 0 0.5
Loa Loa (eye worm) AStacin protease 0.0535 0.0758 0.4721
Echinococcus granulosus Tolloid protein 1 0.0856 0.1605 0.1542
Brugia malayi Fibulin-1 precursor 0.0276 0.0073 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0276 0.0073 0.5
Loa Loa (eye worm) hypothetical protein 0.0821 0.1513 0.9427
Brugia malayi Calcium binding EGF domain containing protein 0.0276 0.0073 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0856 0.1605 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0276 0.0073 0.5
Echinococcus multilocularis Tolloid protein 1 0.0856 0.1605 0.1542
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0276 0.0073 0.0458
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.1139 0.2352 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0545 0.0784 0.0715
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0856 0.1605 1
Mycobacterium ulcerans thymidine phosphorylase 0.4034 1 1
Loa Loa (eye worm) hypothetical protein 0.0276 0.0073 0.0458

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 300 nM Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5. ChEMBL. 11606131
EC50 (functional) = 300 nM Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5. ChEMBL. 11606131
Ki (binding) = 0.37 nM Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding) ChEMBL. 11606131
Ki (binding) = 0.37 nM Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding) ChEMBL. 11606131
Ki (binding) = 56 nM Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding) ChEMBL. 11606131
Ki (binding) = 56 nM Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding) ChEMBL. 11606131
Ki (binding) = 130 nM Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding) ChEMBL. 11606131
Ki (binding) = 130 nM Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding) ChEMBL. 11606131
Selectivity ratio (binding) = 150 Ratio of binding affinity against hMC-3R to hMC4R was determined ChEMBL. 11606131
Selectivity ratio (binding) = 350 Ratio of binding affinity against hMC4R to hMC5R was determined ChEMBL. 11606131

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

Bibliographic References

1 literature reference was collected for this gene.

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