Detailed information for compound 446106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 730.773 | Formula: C41H52BrN3O4
  • H donors: 3 H acceptors: 2 LogP: 8.48 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(CN(C(=O)CCCc2c(Cc3ccc(cc3)O)[nH]c3c2cccc3)[C@@H]2CC[C@@H](CC2)C[C@@H]2CC[C@H](CC2)N)c(cc1OC)Br
  • InChi: 1S/C41H52BrN3O4/c1-48-39-24-30(36(42)25-40(39)49-2)26-45(32-18-12-28(13-19-32)22-27-10-16-31(43)17-11-27)41(47)9-5-7-35-34-6-3-4-8-37(34)44-38(35)23-29-14-20-33(46)21-15-29/h3-4,6,8,14-15,20-21,24-25,27-28,31-32,44,46H,5,7,9-13,16-19,22-23,26,43H2,1-2H3/t27-,28-,31-,32+
  • InChiKey: YMTLLYLNFVKNJU-POBRJONFSA-N  

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
Mus musculus melanocortin 1 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
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0485 0.5773 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0485 0.5773 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 0.2005 0.3411
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0227 0.2373 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0485 0.5773 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0227 0.2373 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0227 0.2373 1
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.2468 0.123
Schistosoma mansoni patched 1 0.0199 0.2005 0.3472
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0485 0.5773 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0485 0.5773 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0485 0.5773 1
Loa Loa (eye worm) hypothetical protein 0.0485 0.5773 1
Brugia malayi hypothetical protein 0.0235 0.2468 0.4275
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0485 0.5773 0.4713
Brugia malayi Cytochrome P450 family protein 0.0052 0.0054 0.0093
Loa Loa (eye worm) hypothetical protein 0.0235 0.2468 0.4222
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0199 0.2005 0.3411
Brugia malayi CHE-14 protein 0.0199 0.2005 0.3472
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0485 0.5773 1
Onchocerca volvulus 0.0048 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0199 0.2005 0.3472
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0227 0.2373 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0485 0.5773 1
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.2468 0.058

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.9 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 2.9 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 5.4 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 5.4 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 7.4 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 7.4 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 9.1 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 9.1 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123

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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