Detailed information for compound 156168

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 880.908 | Formula: C43H51F3N8O9
  • H donors: 9 H acceptors: 8 LogP: 4.06 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)[C@H](NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)CCCCNC(=O)Nc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C43H51F3N8O9/c1-42(2,3)63-41(62)54-33(22-26-24-49-30-14-8-7-13-29(26)30)38(59)51-31(15-9-10-20-48-40(61)50-28-18-16-27(17-19-28)43(44,45)46)37(58)53-34(23-35(55)56)39(60)52-32(36(47)57)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,49H,9-10,15,20-23H2,1-3H3,(H2,47,57)(H,51,59)(H,52,60)(H,53,58)(H,54,62)(H,55,56)(H2,48,50,61)/t31-,32?,33?,34?/m0/s1
  • InChiKey: UJDLCWLDOCNQKH-XILBPPKJSA-N  

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
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.1034 0.3563
Echinococcus granulosus ectonucleotide 0.0061 0.0824 0.7256
Echinococcus granulosus DNA repair protein complementing XP G cells 0.0035 0.0355 0.1123
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0043 0.0501 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.0434
Trichomonas vaginalis flap endonuclease-1, putative 0.0035 0.0355 1
Echinococcus granulosus Endonuclease G 0.0043 0.0501 0.3033
Entamoeba histolytica DNA-repair protein, putative 0.0035 0.0355 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Plasmodium vivax DNA repair protein RAD2, putative 0.0035 0.0355 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0155 0.2579 0.5521
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Echinococcus multilocularis ectonucleotide 0.0061 0.0824 0.7256
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Plasmodium falciparum DNA repair protein RAD2, putative 0.0035 0.0355 1
Brugia malayi sulfakinin receptor protein 0.0261 0.4538 1
Onchocerca volvulus 0.0155 0.2579 1
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0035 0.0355 0.0736
Loa Loa (eye worm) hypothetical protein 0.0261 0.4538 1
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0269 0.0238
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0043 0.0501 1
Brugia malayi hypothetical protein 0.0261 0.4538 1
Schistosoma mansoni endonuclease related 0.0043 0.0501 0.1345
Brugia malayi Flap endonuclease-1 0.0031 0.0269 0.0593
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0061 0.0824 0.7256
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0269 0.3098
Brugia malayi endonuclease G, mitochondrial precursor 0.0043 0.0501 0.1104
Echinococcus multilocularis Endonuclease G 0.0043 0.0501 0.3033
Schistosoma mansoni hypothetical protein 0.0155 0.2579 1
Trypanosoma cruzi endonuclease G, putative 0.0043 0.0501 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0269 0.3098
Trypanosoma cruzi endonuclease G, putative 0.0043 0.0501 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0824 0.1507
Leishmania major endonuclease G, putative 0.0043 0.0501 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0269 0.548
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.1034 0.3563
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0072 0.1034 0.2278
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.1034 0.3563
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0061 0.0824 0.7256
Plasmodium falciparum flap endonuclease 1 0.0031 0.0269 0.548
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0269 0.5
Trypanosoma brucei endonuclease G, putative 0.0043 0.0501 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0269 0.3098
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.1034 0.3563
Brugia malayi hypothetical protein 0.0025 0.0165 0.0363
Brugia malayi Thrombospondin type 1 domain containing protein 0.0155 0.2579 0.5684
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0035 0.0355 0.5654
Trypanosoma brucei endonuclease G, putative 0.0043 0.0501 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Trypanosoma brucei endonuclease G, putative 0.0043 0.0501 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1034 0.1986
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0269 0.3098
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0043 0.0501 1
Mycobacterium ulcerans short chain dehydrogenase 0.0556 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.1034 0.1986
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0035 0.0355 0.1123
Loa Loa (eye worm) hypothetical protein 0.0072 0.1034 0.1986
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.1034 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0043 0.0501 1
Brugia malayi XPG N-terminal domain containing protein 0.003 0.0253 0.0559

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
IC50 (binding) = 850 nM Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
Selectivity (functional) = 5 Selectivity ratio of IC50 measured in guinea pig cortex to that of IC50 for guinea pig pancreas ChEMBL. 1716682

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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