Detailed information for compound 1436476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.607 | Formula: C25H39N5O6
  • H donors: 6 H acceptors: 6 LogP: 0.92 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1CCCc2c1cccc2)CCC(=O)N)C(C)C)C.OC=O
  • InChi: 1S/C24H37N5O4.CH2O2/c1-14(2)21(29-22(31)15(3)26-4)24(33)28-19(12-13-20(25)30)23(32)27-18-11-7-9-16-8-5-6-10-17(16)18;2-1-3/h5-6,8,10,14-15,18-19,21,26H,7,9,11-13H2,1-4H3,(H2,25,30)(H,27,32)(H,28,33)(H,29,31);1H,(H,2,3)/t15-,18?,19-,21-;/m0./s1
  • InChiKey: WQLXFDGLBRNEHK-UTNMGCERSA-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 X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL No 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
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.058 1 1
Leishmania major p450 reductase, putative 0.058 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0222 0.3033 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.058 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0066 0 0.5
Chlamydia trachomatis sulfite reductase 0.0358 0.5684 1
Mycobacterium tuberculosis Possible oxygenase 0.0066 0 0.5
Mycobacterium tuberculosis Probable monooxygenase 0.0066 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.058 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.058 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.058 1 1
Echinococcus granulosus methionine synthase reductase 0.0358 0.5684 0.5684
Mycobacterium tuberculosis Probable oxidoreductase 0.0066 0 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0222 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0222 0.3033 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0288 0.4316 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0292 0.4402 0.4402
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0222 0.3033 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0358 0.5684 0.5684
Loa Loa (eye worm) FAD binding domain-containing protein 0.058 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0514 0.8717 0.8159
Trichomonas vaginalis sulfite reductase, putative 0.058 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0222 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0222 0.3033 0.5
Brugia malayi FAD binding domain containing protein 0.058 1 1
Leishmania major hypothetical protein, conserved 0.0222 0.3033 0.3033
Treponema pallidum flavodoxin 0.0222 0.3033 1
Plasmodium falciparum nitric oxide synthase, putative 0.058 1 1
Brugia malayi flavodoxin family protein 0.0222 0.3033 0.3033
Schistosoma mansoni diflavin oxidoreductase 0.0288 0.4316 0.4316
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0222 0.3033 0.3033
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.058 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.058 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.058 1 1
Schistosoma mansoni cytochrome P450 reductase 0.058 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.058 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0514 0.8717 0.8717
Giardia lamblia Hypothetical protein 0.0514 0.8717 1
Echinococcus multilocularis methionine synthase reductase 0.0358 0.5684 0.5684
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0358 0.5684 0.5684
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.058 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0222 0.3033 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0222 0.3033 0.3033
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.058 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0514 0.8717 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0222 0.3033 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.0288 0.4316 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0066 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.058 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.058 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.058 1 1
Leishmania major cytochrome P450 reductase, putative 0.0514 0.8717 0.8717
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0222 0.3033 0.3033
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.058 1 1
Onchocerca volvulus 0.0066 0 0.5
Brugia malayi FAD binding domain containing protein 0.0358 0.5684 0.5684
Entamoeba histolytica type A flavoprotein, putative 0.0222 0.3033 0.5
Plasmodium vivax hypothetical protein, conserved 0.0222 0.3033 0.3033
Loa Loa (eye worm) hypothetical protein 0.058 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638] ChEMBL. No reference
IC50 (binding) = 14.6 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638] ChEMBL. No reference

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

No literature references available for this target.

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