Detailed information for compound 1664919

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1862.18 | Formula: C88H136N26O19
  • H donors: 27 H acceptors: 19 LogP: -3.18 Rotable bonds: 78
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)CCCCN)CCCCN)CCCNC(=N)N)C)CO
  • InChi: 1S/C88H136N26O19/c1-48(2)38-66(76(122)100-46-73(119)106-67(39-49(3)4)82(128)103-50(5)74(120)110-65(86(132)133)28-19-37-97-88(94)95)111-80(126)63(26-14-17-35-91)109-85(131)71(47-115)114-75(121)51(6)102-78(124)64(27-18-36-96-87(92)93)108-83(129)68(40-53-29-31-56(117)32-30-53)112-81(127)62(25-13-16-34-90)107-79(125)61(24-12-15-33-89)105-72(118)45-101-77(123)69(41-54-43-98-59-22-10-8-20-57(54)59)113-84(130)70(104-52(7)116)42-55-44-99-60-23-11-9-21-58(55)60/h8-11,20-23,29-32,43-44,48-51,61-71,98-99,115,117H,12-19,24-28,33-42,45-47,89-91H2,1-7H3,(H,100,122)(H,101,123)(H,102,124)(H,103,128)(H,104,116)(H,105,118)(H,106,119)(H,107,125)(H,108,129)(H,109,131)(H,110,120)(H,111,126)(H,112,127)(H,113,130)(H,114,121)(H,132,133)(H4,92,93,96)(H4,94,95,97)/t50-,51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
  • InChiKey: MOXHERJZICPFHJ-OESUGZEZSA-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 complement component 3a receptor 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0694 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0694 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0694 0.5 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0694 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0694 0.5 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0694 0.5 0.5
Plasmodium vivax RNA helicase-1, putative 0.0694 0.5 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0694 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0694 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0694 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0694 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0694 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0694 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0694 0.5 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0694 0.5 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0694 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0694 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0694 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0694 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0694 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0694 0.5 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0694 0.5 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0694 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human C5a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant up to 1 uM by degranulation assay ChEMBL. 22500977
Activity (functional) Antagonist activity at human C5a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant up to 1 uM compound preincubated for 10 mins by degranulation assay ChEMBL. 22500977
Activity (functional) = 52 % Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as inhibition of FLPLAR-induced beta-hexosaminidase activity in cell supernatant measuring minimum receptor activity compound preincubated for 10 mins by degranulation assay ChEMBL. 22500977
Activity (functional) = 52 % Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as inhibition of human recombinant C3a -induced beta-hexosaminidase activity in cell supernatant measuring minimum receptor activity compound preincubated for 10 mins by degranulation assay ChEMBL. 22500977
EC50 (functional) = 6.77 Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay ChEMBL. 22500977
Emax (functional) = 38 % Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay relative to recombinant human C3a ChEMBL. 22500977
Emax (functional) = 38 % Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay relative to FLPLAR ChEMBL. 22500977
IC50 (functional) = 7.96 Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubated for 10 mins by degranulation assay ChEMBL. 22500977

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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