Detailed information for compound 2208089

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.279 | Formula: C30H34N6O
  • H donors: 3 H acceptors: 3 LogP: 5.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(NCc2ccc(cc2)NC(=O)C2CCN(CC2)Cc2ccccc2)c2c(n1)cc(cc2)C
  • InChi: InChI=1S/C30H34N6O/c1-21-8-13-26-27(18-21)34-30(31-2)35-28(26)32-19-22-9-11-25(12-10-22)33-29(37)24-14-16-36(17-15-24)20-23-6-4-3-5-7-23/h3-13,18,24H,14-17,19-20H2,1-2H3,(H,33,37)(H2,31,32,34,35)
  • InChiKey: LNJYCOSDXHETRQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Toxoplasma gondii ABC1 family protein 0.0037 0.0272 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0272 0.1022
Echinococcus multilocularis beta catenin 0.0116 0.13 0.1079
Mycobacterium ulcerans hypothetical protein 0.0037 0.0272 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0248 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0248 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0272 0.0057
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0272 0.5
Mycobacterium ulcerans beta-lactamase 0.0037 0.0272 0.5
Brugia malayi hypothetical protein 0.0035 0.0248 0.148
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0112 0.5
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0116 0.13 0.7763
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0592 0.0353
Brugia malayi HMG box family protein 0.0077 0.0801 0.4784
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0272 0.1022
Loa Loa (eye worm) RNA binding protein 0.0061 0.0592 0.3071
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0272 0.5
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0592 0.3071
Mycobacterium ulcerans lipase LipD 0.0037 0.0272 0.5
Brugia malayi beta-lactamase 0.0037 0.0272 0.1625
Loa Loa (eye worm) hypothetical protein 0.0037 0.0272 0.1022
Leishmania major hypothetical protein, conserved 0.0037 0.0272 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0272 0.5
Loa Loa (eye worm) beta-lactamase 0.0037 0.0272 0.1022
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0592 0.1073
Loa Loa (eye worm) HMP-2 protein 0.0116 0.13 0.7602
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0272 0.5
Brugia malayi TAR-binding protein 0.0061 0.0592 0.3537
Trichomonas vaginalis esterase, putative 0.0037 0.0272 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0272 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0592 0.1073
Loa Loa (eye worm) hypothetical protein 0.0144 0.1675 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0272 0.0075
Echinococcus granulosus tar DNA binding protein 0.0061 0.0592 0.0818
Loa Loa (eye worm) HMG box family protein 0.0077 0.0801 0.4408
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0592 0.3071
Schistosoma mansoni beta-catenin 0.0116 0.13 0.3277
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0272 1
Mycobacterium leprae Probable lipase LipE 0.0037 0.0272 0.5
Echinococcus multilocularis protein pangolin J 0.0077 0.0801 0.0567
Loa Loa (eye worm) hypothetical protein 0.0037 0.0272 0.1022
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0272 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0272 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0592 0.1073
Loa Loa (eye worm) hypothetical protein 0.0037 0.0272 0.1022
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0077 0.0801 0.0567
Echinococcus granulosus beta catenin 0.0116 0.13 0.2501
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.2842 1
Echinococcus granulosus muscleblind protein 0.0144 0.1675 0.3391
Brugia malayi Muscleblind-like protein 0.0144 0.1675 1
Echinococcus multilocularis muscleblind protein 0.0144 0.1675 0.1463
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0112 0.5
Echinococcus granulosus hypothetical protein 0.0358 0.4456 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0272 1
Schistosoma mansoni hypothetical protein 0.0281 0.3459 1
Echinococcus multilocularis muscleblind protein 1 0.0144 0.1675 0.1463
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0592 0.3537
Onchocerca volvulus Cirhin homolog 0.0115 0.129 1
Schistosoma mansoni pangolin 0.0077 0.0801 0.1723
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0592 0.1073
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0272 0.0075
Brugia malayi beta-lactamase family protein 0.0037 0.0272 0.1625
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0592 0.1073
Brugia malayi hypothetical protein 0.0024 0.0112 0.0671
Loa Loa (eye worm) hypothetical protein 0.0037 0.0272 0.1022
Loa Loa (eye worm) hypothetical protein 0.0144 0.1675 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0272 0.1625
Brugia malayi RNA binding protein 0.0061 0.0592 0.3537
Entamoeba histolytica hypothetical protein 0.0035 0.0248 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0272 0.1022
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0272 0.0025
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0077 0.0801 0.1315
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0272 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0272 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0248 0.5
Brugia malayi beta-lactamase family protein 0.0037 0.0272 0.1625
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0272 1
Echinococcus granulosus pangolin 0.0077 0.0801 0.1315

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 699 nM Inhibition of TCF-4/beta catenin in human Tcf33 PATENT. No reference
IC50 (binding) = 798 nM Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer PATENT. 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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