Detailed information for compound 2148046

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.232 | Formula: C22H30N4O3
  • H donors: 1 H acceptors: 2 LogP: 1.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 0
  • SMILES: COC[C@@H]1CN[C@H](CN1CC(=O)N1CC(c2c1cc(nc2)c1cocc1)(C)C)C
  • InChi: InChI=1S/C22H30N4O3/c1-15-10-25(17(8-23-15)13-28-4)11-21(27)26-14-22(2,3)18-9-24-19(7-20(18)26)16-5-6-29-12-16/h5-7,9,12,15,17,23H,8,10-11,13-14H2,1-4H3/t15-,17-/m0/s1
  • InChiKey: TUDDXSKHXFBDBC-RDJZCZTQSA-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 No references
Homo sapiens baculoviral IAP repeat containing 2 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
Loa Loa (eye worm) cuticular endochitinase 0.0065 0.1639 0.1639
Plasmodium vivax hypothetical protein, conserved 0.0104 0.8176 0.5
Entamoeba histolytica chitinase, putative 0.0065 0.1639 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 1 1
Brugia malayi endochitinase 0.0073 0.2981 0.1605
Mycobacterium ulcerans chitinase/cellulase 0.0056 0 0.5
Onchocerca volvulus Deterin homolog 0.0114 1 1
Onchocerca volvulus Putative endochitinase 0.0073 0.2981 0.1605
Onchocerca volvulus 0.0104 0.8176 0.7819
Loa Loa (eye worm) microfilarial chitinase 0.0064 0.1342 0.1342
Onchocerca volvulus 0.0104 0.8176 0.7819
Onchocerca volvulus 0.0114 1 1
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0104 0.8176 0.7819
Toxoplasma gondii hypothetical protein 0.0104 0.8176 0.5
Plasmodium falciparum conserved protein, unknown function 0.0104 0.8176 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.8176 0.8176
Mycobacterium ulcerans chitinase/cellulase 0.0056 0 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0114 1 1
Onchocerca volvulus Putative endochitinase 0.0073 0.2981 0.1605
Loa Loa (eye worm) chitinase I 0.0065 0.1639 0.1639
Brugia malayi Endochitinase 0.0073 0.2981 0.1605
Echinococcus multilocularis inhibitor of apoptosis protein 0.0114 1 1
Leishmania major chitinase 0.0065 0.1639 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0114 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0114 1 1
Onchocerca volvulus Putative endochitinase 0.0073 0.2981 0.1605
Schistosoma mansoni hypothetical protein 0.0114 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.8176 0.8176
Mycobacterium tuberculosis Possible chitinase 0.0056 0 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0114 1 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0114 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 180 nM BindingDB_Patents: In vitro Competitive Displacement Binding Assays . Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm). ChEMBL. No reference
IC50 (binding) = 1000 nM BindingDB_Patents: In vitro Competitive Displacement Binding Assays. Modified SMAC peptides and compounds were tested for their ability to displace the fluorescent tracer from either XIAP, clAP-1 or clAP-2. BIR3 domains of clAP-1 , clAP-2 and XIAP were incubated with test compounds or SMAC based peptides and their respective peptide probes (Peptide Protein Research) in assay buffer (50mM Hepes pH 7.5, 0.025% Tween-20, 0.01 % BSA, and 1 mM DTT). Positive controls consisted of BIR3 proteins and tracer (no inhibition) and negative controls contained tracer only (100% inhibition). The samples were incubated at room temperature for 1 hr (XIAP and clAP-2) or 3hrs (clAP-1 ) prior to being read in the BMG Pherastar in Fluorescence Polarization mode (FP 485nm, 520nm, 520nm). 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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