Detailed information for compound 377877

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1108.3 | Formula: C52H65N15O9S2
  • H donors: 13 H acceptors: 10 LogP: -1.18 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=NCCC[C@@H]1NC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](Cc2nc[nH]c2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](NC1=O)Cc1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)N)[C@H](O)C)NC(=O)[C@H](Cc1ccccc1)N)N
  • InChi: 1S/C52H65N15O9S2/c1-28(68)43(44(54)69)66-49(74)41-26-78-77-25-40(64-45(70)35(53)18-29-10-3-2-4-11-29)48(73)63-39(21-33-23-57-27-60-33)51(76)67-24-31-13-6-5-12-30(31)20-42(67)50(75)61-37(16-9-17-58-52(55)56)46(71)62-38(47(72)65-41)19-32-22-59-36-15-8-7-14-34(32)36/h2-8,10-15,22-23,27-28,35,37-43,59,68H,9,16-21,24-26,53H2,1H3,(H2,54,69)(H,57,60)(H,61,75)(H,62,71)(H,63,73)(H,64,70)(H,65,72)(H,66,74)(H4,55,56,58)/t28-,35-,37-,38+,39-,40-,41+,42?,43+/m0/s1
  • InChiKey: HJZRYINJBPNAPS-CCJLECPPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii PAN domain-containing protein 0.1356 0.9413 1
Loa Loa (eye worm) hypothetical protein 0.0438 0.0659 0.0479
Loa Loa (eye worm) hypothetical protein 0.1417 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.0413 0.0228
Schistosoma mansoni hypothetical protein 0.0438 0.0659 0.0659
Echinococcus multilocularis fibrillin 1 0.0389 0.0189 0.2867
Trypanosoma cruzi hypothetical protein, conserved 0.0438 0.0659 0.5
Onchocerca volvulus 0.0438 0.0659 0.0479
Leishmania major hypothetical protein, conserved 0.0438 0.0659 0.5
Schistosoma mansoni egf-like domain protein 0.0389 0.0189 0.0189
Echinococcus granulosus Tolloid protein 1 0.0389 0.0189 0.2867
Loa Loa (eye worm) TK/ROR protein kinase 0.0438 0.0659 0.0479
Onchocerca volvulus 0.1417 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0438 0.0659 1
Echinococcus granulosus laminin 0.0389 0.0189 0.2867
Echinococcus multilocularis laminin 0.0389 0.0189 0.2867
Loa Loa (eye worm) hypothetical protein 0.1417 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1417 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0438 0.0659 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0389 0.0189 0.0189
Toxoplasma gondii PAN domain-containing protein 0.1356 0.9413 1
Brugia malayi Protein kinase domain containing protein 0.0438 0.0659 0.0479
Onchocerca volvulus 0.1136 0.7314 0.7262
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1417 1 1
Echinococcus multilocularis Tolloid protein 1 0.0389 0.0189 0.2867
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0438 0.0659 0.5
Toxoplasma gondii kringle domain-containing protein 0.0438 0.0659 0.051
Brugia malayi Kringle domain containing protein 0.0438 0.0659 0.0479
Echinococcus multilocularis tissue type plasminogen activator 0.0438 0.0659 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 nM Maximum agonist response for frog skin melanocortin 1 receptor (MC1R); No activity up to 10-5M ChEMBL. 14998337
EC50 (functional) 0 nM Effective concentration for maximum agonist response towards mouse melanocortin 1 receptor (MC1R); No activity up to 10-5 M ChEMBL. 14998337
EC50 (functional) 0 nM Effective concentration for maximum agonist response towards rat melanocortin 3 receptor (MC3R); No activity up to 10e-5 M ChEMBL. 14998337
EC50 (functional) 0 nM Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor (MC4R); No activity up to 10-5 M ChEMBL. 14998337
EC50 (functional) 0 nM Effective concentration for maximum agonist response towards mouse melanocortin 5 receptor (MC5R); No activity up to 10-5 M ChEMBL. 14998337
IC50 (binding) = 1000 nM Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin ChEMBL. 14998337

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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