Detailed information for compound 915796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 673.752 | Formula: C37H43N3O9
  • H donors: 4 H acceptors: 7 LogP: 4.98 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@@H](C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C
  • InChi: 1S/C37H43N3O9/c1-24(2)33(40-37(47)49-22-28-17-11-6-12-18-28)35(45)38-25(3)34(44)39-30(21-32(42)43)31(41)23-48-36(46)29(19-26-13-7-4-8-14-26)20-27-15-9-5-10-16-27/h4-18,24-25,29-30,33H,19-23H2,1-3H3,(H,38,45)(H,39,44)(H,40,47)(H,42,43)/t25-,30-,33-/m0/s1
  • InChiKey: PBLPNMKALNLULH-DYMXRVJRSA-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 caspase 1, apoptosis-related cysteine peptidase 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0205 0.2702 1
Entamoeba histolytica type A flavoprotein, putative 0.0078 0.0144 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0078 0.0144 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0205 0.2702 0.5
Giardia lamblia Hypothetical protein 0.0181 0.2231 0.5
Leishmania major cytochrome P450 reductase, putative 0.0181 0.2231 0.8159
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0205 0.2702 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0205 0.2702 1
Brugia malayi FAD binding domain containing protein 0.0205 0.2702 0.4797
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0181 0.2231 0.8159
Brugia malayi flavodoxin family protein 0.0078 0.0144 0.0256
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0205 0.2702 1
Trypanosoma cruzi p450 reductase, putative 0.0205 0.2702 1
Leishmania major p450 reductase, putative 0.0205 0.2702 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0205 0.2702 1
Loa Loa (eye worm) flavodoxin family protein 0.0078 0.0144 0.0144
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0205 0.2702 1
Entamoeba histolytica type A flavoprotein, putative 0.0078 0.0144 0.5
Brugia malayi flavodoxin family protein 0.0205 0.2702 0.4797
Entamoeba histolytica type A flavoprotein, putative 0.0078 0.0144 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0349 0.5633 1
Chlamydia trachomatis sulfite reductase 0.0126 0.1118 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0205 0.2702 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.5633 0.5633
Trichomonas vaginalis sulfite reductase, putative 0.0205 0.2702 1
Echinococcus granulosus methionine synthase reductase 0.0126 0.1118 0.4135
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0205 0.2702 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.2702 0.2702
Entamoeba histolytica type A flavoprotein, putative 0.0078 0.0144 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0101 0.0615 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0101 0.0615 0.1092
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0205 0.2702 1
Brugia malayi FAD binding domain containing protein 0.0126 0.1118 0.1984
Loa Loa (eye worm) FAD binding domain-containing protein 0.0205 0.2702 0.2702
Loa Loa (eye worm) hypothetical protein 0.0349 0.5633 0.5633
Echinococcus multilocularis methionine synthase reductase 0.0126 0.1118 0.4135
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0349 0.5633 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0205 0.2702 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0205 0.2702 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0205 0.2702 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0205 0.2702 1
Schistosoma mansoni cytochrome P450 reductase 0.0205 0.2702 0.4797
Loa Loa (eye worm) FAD binding domain-containing protein 0.0126 0.1118 0.1118
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0126 0.1118 0.1984
Toxoplasma gondii flavodoxin domain-containing protein 0.0101 0.0615 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0205 0.2702 1
Plasmodium vivax flavodoxin domain containing protein 0.0181 0.2231 0.8159
Schistosoma mansoni NADPH flavin oxidoreductase 0.0103 0.0647 0.1148
Giardia lamblia Nitric oxide synthase, inducible 0.0181 0.2231 0.5
Treponema pallidum flavodoxin 0.0078 0.0144 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.003 uM Inhibition of ICE ChEMBL. 20674352
INH (binding) = 1.4 uM Inhibition of ICE in human PBMC ChEMBL. 20674352
Ki (binding) = 0.002 uM Inhibition of ICE ChEMBL. 20674352

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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