Detailed information for compound 376715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1019.2 | Formula: C53H70N12O9
  • H donors: 11 H acceptors: 8 LogP: 2.05 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C2(NC1=O)CCc1c(C2)cccc1OC)Cc1ccccc1)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)C(=O)N
  • InChi: 1S/C53H70N12O9/c1-3-4-22-44(66)60-42-29-45(67)57-25-11-10-19-38(46(54)68)61-49(71)41(28-34-31-59-37-18-9-8-17-35(34)37)63-47(69)39(20-13-26-58-52(55)56)62-48(70)40(27-32-14-6-5-7-15-32)64-51(73)53(65-50(42)72)24-23-36-33(30-53)16-12-21-43(36)74-2/h5-9,12,14-18,21,31,38-42,59H,3-4,10-11,13,19-20,22-30H2,1-2H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,53?/m0/s1
  • InChiKey: KJLBTAFOHRFUMT-XTJHLNQISA-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
Plasmodium vivax telomerase reverse transcriptase, putative 0.1277 0.265 1
Mycobacterium ulcerans DNA polymerase I 0.0243 0.0413 1
Trypanosoma brucei telomerase reverse transcriptase 0.1277 0.265 1
Giardia lamblia Telomerase catalytic subunit 0.1277 0.265 0.5
Leishmania major telomerase reverse transcriptase, putative 0.1277 0.265 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1277 0.265 1
Echinococcus multilocularis twinkle protein, mitochondrial 0.0052 0 0.5
Schistosoma mansoni DNA polymerase I 0.007 0.004 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0243 0.0413 0.5
Treponema pallidum DNA polymerase I (polA) 0.0243 0.0413 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1277 0.265 1
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0172 0.0261 0.0847
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0243 0.0413 0.5
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.007 0.004 0.5
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0243 0.0413 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0172 0.0261 0.0847
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0172 0.0261 0.0847
Echinococcus granulosus twinkle protein mitochondrial 0.0052 0 0.5
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0084 0.007 0.0118
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0172 0.0261 0.0847
Loa Loa (eye worm) hypothetical protein 0.007 0.004 1
Brugia malayi Telomerase reverse transcriptase 0.3398 0.7238 1
Chlamydia trachomatis DNA polymerase I 0.0243 0.0413 0.5
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0172 0.0261 0.0847
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0172 0.0261 0.0847
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1277 0.265 1
Trichomonas vaginalis DNA polymerase I, putative 0.007 0.004 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.1277 0.265 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5 nM Agonist activity at human melanocortin receptor (hMC4R). ChEMBL. 12657270
EC50 (functional) = 735 nM Agonist activity at human melanocortin receptor (hMC1R). ChEMBL. 12657270

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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