Detailed information for compound 441108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.424 | Formula: C28H25Cl2F3N4O4
  • H donors: 2 H acceptors: 4 LogP: 3.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1c(=O)[nH]c(cc1c1cc(ccc1Cl)C(F)(F)F)c1cc(Cl)cc(c1O)CN(C(=O)CCN1CCOCC1)C
  • InChi: 1S/C28H25Cl2F3N4O4/c1-36(25(38)4-5-37-6-8-41-9-7-37)15-16-10-18(29)12-21(26(16)39)24-13-19(22(14-34)27(40)35-24)20-11-17(28(31,32)33)2-3-23(20)30/h2-3,10-13,39H,4-9,15H2,1H3,(H,35,40)
  • InChiKey: XRIKNQGWIFGWFZ-UHFFFAOYSA-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 baculoviral IAP repeat containing 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis baculoviral IAP repeat containing protein Get druggable targets OG5_132424 All targets in OG5_132424
Onchocerca volvulus Deterin homolog Get druggable targets OG5_132424 All targets in OG5_132424
Echinococcus granulosus baculoviral IAP repeat containing protein Get druggable targets OG5_132424 All targets in OG5_132424
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132424 All targets in OG5_132424
Brugia malayi Inhibitor of Apoptosis domain containing protein Get druggable targets OG5_132424 All targets in OG5_132424
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
Leishmania major cytochrome p450-like protein 0.0062 0.0575 0.5
Loa Loa (eye worm) CYP4Cod1 0.0062 0.0575 0.0575
Loa Loa (eye worm) hypothetical protein 0.0098 0.171 0.171
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0575 0.0575
Trypanosoma cruzi cytochrome P450, putative 0.0062 0.0575 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0098 0.171 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0357 1 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0098 0.171 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0357 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0062 0.0575 0.5
Onchocerca volvulus Deterin homolog 0.0357 1 1
Loa Loa (eye worm) hypothetical protein 0.0357 1 1
Schistosoma mansoni hypothetical protein 0.0098 0.171 0.5
Trypanosoma brucei cytochrome P450, putative 0.0062 0.0575 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0098 0.171 0.1205
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0575 0.0575
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0062 0.0575 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.076 uM Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins ChEMBL. 17391963
Kd (binding) = 0.076 uM Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins ChEMBL. 17391963

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

1 literature reference was collected for this gene.

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