Detailed information for compound 18510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 870.947 | Formula: C44H54N8O11
  • H donors: 9 H acceptors: 9 LogP: 3.03 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=O)c1cccc(c1)NC(=O)NCCCC[C@H](C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
  • InChi: 1S/C44H54N8O11/c1-44(2,3)63-43(61)52-34(23-28-25-47-31-18-9-8-17-30(28)31)39(57)49-32(19-10-11-20-46-42(60)48-29-16-12-15-27(22-29)41(59)62-4)38(56)51-35(24-36(53)54)40(58)50-33(37(45)55)21-26-13-6-5-7-14-26/h5-9,12-18,22,25,32-35,47H,10-11,19-21,23-24H2,1-4H3,(H2,45,55)(H,49,57)(H,50,58)(H,51,56)(H,52,61)(H,53,54)(H2,46,48,60)/t32-,33?,34?,35?/m0/s1
  • InChiKey: YJMMQRORYCUFDF-YZIBIVTLSA-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
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.038 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.038 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.038 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0189 0.1841 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.038 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.038 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0191 0.1964 0.0151
Trypanosoma cruzi cytochrome P450 reductase, putative 0.038 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.038 1 1
Brugia malayi sulfakinin receptor protein 0.0261 0.4939 0.4939
Treponema pallidum flavodoxin 0.0145 0 0.5
Chlamydia trachomatis sulfite reductase 0.0235 0.3805 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0235 0.3805 0.3805
Trypanosoma cruzi p450 reductase, putative 0.038 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.038 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0189 0.1841 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.038 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.038 1 1
Leishmania major cytochrome P450 reductase, putative 0.0337 0.8159 0.8159
Plasmodium vivax flavodoxin domain containing protein 0.0337 0.8159 0.8159
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.038 1 1
Brugia malayi FAD binding domain containing protein 0.0235 0.3805 0.3805
Brugia malayi hypothetical protein 0.0261 0.4939 0.4939
Trichomonas vaginalis sulfite reductase, putative 0.038 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.038 1 1
Schistosoma mansoni cytochrome P450 reductase 0.038 1 1
Leishmania major p450 reductase, putative 0.038 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0235 0.3805 0.2407
Loa Loa (eye worm) hypothetical protein 0.038 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.038 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.038 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0337 0.8159 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0337 0.8159 0.8159
Giardia lamblia Hypothetical protein 0.0337 0.8159 0.5
Brugia malayi FAD binding domain containing protein 0.038 1 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.4939 0.4939
Entamoeba histolytica type A flavoprotein, putative 0.0145 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.038 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.038 1 1

Activities

Activity type Activity value Assay description Source Reference
C/P (binding) = 67 Relative affinity for type B (cortex) over type A (pancreatic) cholecystokinin receptors ChEMBL. 9089338
EC50 (functional) = 2.7 nM The compound was tested for effective concentration for amylase release in guinea pig pancreatic Acini ChEMBL. 1716682
IC50 (binding) = 15 nM Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas ChEMBL. 9089338
IC50 (binding) = 26 nM Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
IC50 (binding) = 1000 nM Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex ChEMBL. 9089338
IC50 (binding) = 1400 nM Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by using [125I]-BH-CCK-8 as radioligand ChEMBL. 1716682
Max response (functional) = 88 % Percentage response in phosphoinositide hydrolysis relative to maximal response elicited by CCK-8 in guinea pig pancreatic acini ChEMBL. 1716682
Selectivity (functional) = 54 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

2 literature references were collected for this gene.

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