Detailed information for compound 1947067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1077.63 | Formula: C49H69ClN16O10
  • H donors: 14 H acceptors: 10 LogP: -1.65 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3c1cccc3)C(=O)N[C@@H](CCCNC(=O)CC[C@@H](C2=O)NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)C(=O)N
  • InChi: 1S/C49H69ClN16O10/c1-26(67)60-34(14-7-19-57-48(52)53)42(71)63-36-16-17-40(69)56-18-6-13-33(41(51)70)61-44(73)38(22-28-24-59-32-12-5-3-10-30(28)32)64-43(72)35(15-8-20-58-49(54)55)62-45(74)37(21-27-9-2-4-11-31(27)50)65-46(75)39-23-29(68)25-66(39)47(36)76/h2-5,9-12,24,29,33-39,59,68H,6-8,13-23,25H2,1H3,(H2,51,70)(H,56,69)(H,60,67)(H,61,73)(H,62,74)(H,63,71)(H,64,72)(H,65,75)(H4,52,53,57)(H4,54,55,58)/t29-,33+,34+,35+,36+,37-,38+,39+/m1/s1
  • InChiKey: ZZZCDEAVWIKQBQ-KMEHDSKSSA-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 1 receptor (alpha melanocyte stimulating hormone receptor) Starlite/ChEMBL No references
Homo sapiens melanocortin 4 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis tubulin, beta 4A class IVa Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Plasmodium yoelii tubulin beta chain Get druggable targets OG5_126611 All targets in OG5_126611
Giardia lamblia Beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Plasmodium falciparum tubulin beta chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma mansoni tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma mansoni tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Brugia malayi Tubulin beta-1 chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania mexicana Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Trichomonas vaginalis tubulin alpha chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Trichomonas vaginalis tubulin, putative Get druggable targets OG5_126611 All targets in OG5_126611
Theileria parva tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) tubulin beta chain Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma mansoni tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum ko:K07375 tubulin beta, putative Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania braziliensis beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Entamoeba histolytica tubulin family protein Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis tubulin beta 1 chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania infantum beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Cryptosporidium parvum tubulin beta chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania braziliensis beta-tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus tubulin beta 1 chain Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma cruzi beta tubulin, putative Get druggable targets OG5_126611 All targets in OG5_126611
Giardia lamblia Beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania mexicana beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) BEN-1 protein Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum ko:K07375 tubulin beta, putative Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta-1 chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma brucei gambiense beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) BEN-1 protein Get druggable targets OG5_126611 All targets in OG5_126611
Neospora caninum hypothetical protein Get druggable targets OG5_126611 All targets in OG5_126611
Plasmodium vivax tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Brugia malayi beta-tubulin, identical Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania infantum beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania mexicana beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Toxoplasma gondii beta-1 tubulin, putative Get druggable targets OG5_126611 All targets in OG5_126611
Neospora caninum hypothetical protein Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma brucei beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Trichomonas vaginalis tubulin epsilon chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Trichomonas vaginalis tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Entamoeba histolytica tubulin family protein Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) tubulin beta-1 chain Get druggable targets OG5_126611 All targets in OG5_126611
Trichomonas vaginalis tubulin epsilon chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta-1 chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta-7 chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Neospora caninum hypothetical protein Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) beta-tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma mansoni tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Cryptosporidium hominis beta-catenin-like repeat protein Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania braziliensis beta-tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma mansoni tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Toxoplasma gondii beta-tubulin, putative Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus granulosus tubulin beta 4A class IVa Get druggable targets OG5_126611 All targets in OG5_126611
Giardia lamblia Beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) tubulin beta-2A chain Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania mexicana beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Plasmodium berghei tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis Tubulin beta 2C chain Get druggable targets OG5_126611 All targets in OG5_126611
Trichomonas vaginalis tubulin gamma chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma congolense beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania braziliensis beta-tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma brucei beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Loa Loa (eye worm) tubulin beta-4 chain Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma mansoni tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Toxoplasma gondii beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania infantum beta-tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma brucei gambiense beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania major beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Echinococcus multilocularis tubulin subunit beta Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania infantum beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Leishmania mexicana beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Babesia bovis tubulin beta chain Get druggable targets OG5_126611 All targets in OG5_126611
Trypanosoma brucei beta tubulin Get druggable targets OG5_126611 All targets in OG5_126611
Schistosoma japonicum Tubulin beta-4 chain, putative Get druggable targets OG5_126611 All targets in OG5_126611
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Giardia lamblia Beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus multilocularis tubulin subunit beta 0.0027 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Giardia lamblia Beta tubulin 0.0027 0.5 0.5
Plasmodium falciparum tubulin beta chain 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0027 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus granulosus tubulin subunit beta 0.0027 0.5 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0027 0.5 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Echinococcus granulosus beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Trypanosoma cruzi beta tubulin, putative 0.0027 0.5 0.5
Entamoeba histolytica tubulin family protein 0.0027 0.5 0.5
Trichomonas vaginalis tubulin, putative 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Brugia malayi beta-tubulin, identical 0.0027 0.5 0.5
Echinococcus multilocularis beta tubulin 0.0027 0.5 0.5
Toxoplasma gondii beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0027 0.5 0.5
Entamoeba histolytica tubulin family protein 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta chain 0.0027 0.5 0.5
Giardia lamblia Beta tubulin 0.0027 0.5 0.5
Loa Loa (eye worm) beta-tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Toxoplasma gondii beta-tubulin, putative 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0027 0.5 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0027 0.5 0.5
Plasmodium vivax tubulin beta chain, putative 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0027 0.5 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0.5 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 143 nM BindingDB_Patents: Competitive Inhibition Assay. A competitive inhibition binding assay was performed for exemplified peptides according to the invention using membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R, hMC3-R, or hMC5-R, and from B-16 mouse melanoma cells (containing endogenous MC1-R). In some instances, HEK-293 cells that express recombinant hMC1-R were employed. Assays were performed in 96 well GF/B Millipore multiscreen filtration plates (MAFB NOB10) pre-coated with 0.5% bovine serum albumin (Fraction V). Membrane homogenates were incubated with 0.2 nM (for hMC4-R) 0.4 nM (for MC3-R and MC5-R) or 0.1 nM (for mouse B16 MC1-R or hMC1-R) [I125]-NDP-alpha -MSH (Perkin Elmer) and increasing concentrations of test peptides of the present invention in buffer containing 25 mM HEPES buffer (pH 7.5) with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2, 0.3 mM 1,10-phenanthroline, and 0.2% bovine serum albumin. After incubation for 60 minutes at 37 C., the assay mixture was filtered and the membranes washed. ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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