Detailed information for compound 1985342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.544 | Formula: C25H32F2N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@H]1CN[C@@H](CN1CC(=O)N1CC(c2c1cc(nc2)C(c1ccccc1)(F)F)(C)C)C
  • InChi: 1S/C25H32F2N4O2/c1-17-13-30(19(11-28-17)15-33-4)14-23(32)31-16-24(2,3)20-12-29-22(10-21(20)31)25(26,27)18-8-6-5-7-9-18/h5-10,12,17,19,28H,11,13-16H2,1-4H3/t17-,19-/m1/s1
  • InChiKey: FVANSFICGSEICP-IEBWSBKVSA-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
Homo sapiens baculoviral IAP repeat containing 2 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
Schistosoma mansoni hypothetical protein 0.0122 1 1
Mycobacterium tuberculosis Possible chitinase 0.0066 0 0.5
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0122 1 1
Loa Loa (eye worm) microfilarial chitinase 0.0075 0.1641 0.1641
Loa Loa (eye worm) chitinase I 0.0077 0.2004 0.2004
Brugia malayi Endochitinase 0.0086 0.3645 0.2052
Mycobacterium ulcerans chitinase/cellulase 0.0066 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.8569 0.8569
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 0.8569 0.821
Onchocerca volvulus Putative endochitinase 0.0086 0.3645 0.2052
Mycobacterium ulcerans chitinase/cellulase 0.0066 0 0.5
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0122 1 1
Plasmodium falciparum conserved protein, unknown function 0.0122 1 0.5
Onchocerca volvulus Putative endochitinase 0.0086 0.3645 0.2052
Plasmodium vivax hypothetical protein, conserved 0.0122 1 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0114 0.8569 0.821
Brugia malayi endochitinase 0.0086 0.3645 0.2052
Toxoplasma gondii hypothetical protein 0.0122 1 0.5
Onchocerca volvulus Putative endochitinase 0.0086 0.3645 0.2052
Onchocerca volvulus 0.0114 0.8569 0.821
Onchocerca volvulus 0.0122 1 1
Leishmania major chitinase 0.0077 0.2004 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 1 1
Loa Loa (eye worm) cuticular endochitinase 0.0077 0.2004 0.2004
Onchocerca volvulus Deterin homolog 0.0114 0.8569 0.821
Loa Loa (eye worm) hypothetical protein 0.0122 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.8569 0.8569
Onchocerca volvulus 0.0122 1 1
Entamoeba histolytica chitinase, putative 0.0077 0.2004 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 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) = 75 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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