Detailed information for compound 228936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.559 | Formula: C28H29F2N5O2
  • H donors: 1 H acceptors: 3 LogP: 4.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@@H]1CC[C@H](CC1)n1nc2c(c1=O)cn(c1c2cc(F)c(c1F)c1cc(C)nc(c1)C)C1CC1
  • InChi: 1S/C28H29F2N5O2/c1-14-10-17(11-15(2)31-14)24-23(29)12-21-26-22(13-34(19-8-9-19)27(21)25(24)30)28(37)35(33-26)20-6-4-18(5-7-20)32-16(3)36/h10-13,18-20H,4-9H2,1-3H3,(H,32,36)/t18-,20-
  • InChiKey: DLOSKVIMPOPFJN-KESTWPANSA-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 topoisomerase (DNA) II alpha 170kDa No references
Homo sapiens topoisomerase (DNA) II beta 180kDa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Plasmodium vivax DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Theileria parva DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) Get druggable targets OG5_127113 All targets in OG5_127113
Leishmania mexicana DNA topoisomerase ii Get druggable targets OG5_127113 All targets in OG5_127113
Plasmodium knowlesi DNA topoisomerase 2, putative Get druggable targets OG5_127113 All targets in OG5_127113
Trichomonas vaginalis DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Plasmodium falciparum DNA topoisomerase 2 Get druggable targets OG5_127113 All targets in OG5_127113
Onchocerca volvulus DNA topoisomerase 2 homolog Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma brucei DNA topoisomerase II alpha, putative Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Cryptosporidium parvum DNA topoisomerase II Get druggable targets OG5_127113 All targets in OG5_127113
Neospora caninum hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Echinococcus multilocularis DNA topoisomerase 2 alpha Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma congolense DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Chlamydia trachomatis DNA gyrase subunit B Get druggable targets OG5_127113 All targets in OG5_127113
Schistosoma japonicum ko:K03164 DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Leishmania major DNA topoisomerase ii Get druggable targets OG5_127113 All targets in OG5_127113
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial Get druggable targets OG5_127113 All targets in OG5_127113
Babesia bovis DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Leishmania braziliensis DNA topoisomerase ii Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Brugia malayi Probable DNA topoisomerase II Get druggable targets OG5_127113 All targets in OG5_127113
Plasmodium yoelii DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) TOPoisomerase family member Get druggable targets OG5_127113 All targets in OG5_127113
Toxoplasma gondii DNA topoisomerase 2, putative Get druggable targets OG5_127113 All targets in OG5_127113
Brugia malayi DNA topoisomerase II, alpha isozyme Get druggable targets OG5_127113 All targets in OG5_127113
Leishmania infantum DNA topoisomerase ii Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma brucei gambiense DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Leishmania donovani DNA topoisomerase ii Get druggable targets OG5_127113 All targets in OG5_127113
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein Get druggable targets OG5_127113 All targets in OG5_127113
Schistosoma mansoni DNA topoisomerase II Get druggable targets OG5_127113 All targets in OG5_127113
Echinococcus granulosus DNA topoisomerase 2 alpha Get druggable targets OG5_127113 All targets in OG5_127113
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127113 All targets in OG5_127113
Onchocerca volvulus DNA topoisomerase 2 homolog Get druggable targets OG5_127113 All targets in OG5_127113
Giardia lamblia DNA topoisomerase II Get druggable targets OG5_127113 All targets in OG5_127113
Plasmodium berghei DNA topoisomerase 2, putative Get druggable targets OG5_127113 All targets in OG5_127113
Schistosoma japonicum expressed protein Get druggable targets OG5_127113 All targets in OG5_127113
Cryptosporidium hominis DNA topoisomerase II Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma cruzi DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma congolense DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma cruzi DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Entamoeba histolytica DNA topoisomerase II, putative Get druggable targets OG5_127113 All targets in OG5_127113
Trypanosoma brucei DNA topoisomerase II beta, putative Get druggable targets OG5_127113 All targets in OG5_127113
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) hypothetical protein 0.0072 0.0063 0.001
Leishmania major hypothetical protein, conserved 0.128 0.3673 0.3536
Onchocerca volvulus Adenosine deaminase homolog 0.3397 1 1
Schistosoma mansoni adenosine deaminase 0.3397 1 1
Trypanosoma brucei AMP deaminase, putative 0.1744 0.5061 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Entamoeba histolytica AMP deaminase, putative 0.1744 0.5061 0.4902
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Plasmodium falciparum DNA topoisomerase 2 0.0155 0.0311 0.0311
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.2117 0.6174 0.6154
Leishmania major adenine aminohydrolase 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) TOPoisomerase family member 0.0155 0.0311 0.026
Chlamydia trachomatis DNA gyrase subunit B 0.0084 0.0099 1
Echinococcus multilocularis adenosine deaminase 0.3397 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Schistosoma mansoni adenosine deaminase-related 0.3397 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.2117 0.6174 0.6154
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0155 0.0311 0.025
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.1744 0.5061 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0112 0.0184 0.0122
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0155 0.0311 0.025
Trypanosoma cruzi AMP deaminase, putative 0.1744 0.5061 1
Loa Loa (eye worm) G-protein coupled receptor 0.0072 0.0063 0.001
Loa Loa (eye worm) neuropeptide F receptor 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.2117 0.6174 0.6154
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.1744 0.5061 0.4954
Loa Loa (eye worm) TYRA-2 protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Trypanosoma cruzi AMP deaminase, putative 0.1744 0.5061 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0139 0.0264 0.0108
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0072 0.0063 0.001
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0139 0.0264 0.0108
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Plasmodium falciparum adenosine deaminase 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.1235 0.1189
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Schistosoma mansoni AMP deaminase 0.1744 0.5061 0.5029
Trichomonas vaginalis adenosine deaminase, putative 0.3397 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.3397 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Entamoeba histolytica adenosine deaminase, putative 0.3397 1 1
Leishmania major AMP deaminase, putative 0.1744 0.5061 0.4954
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) G-protein coupled receptor 0.0072 0.0063 0.001
Entamoeba histolytica adenosine deaminase, putative 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.128 0.3673 0.364
Treponema pallidum adenosine deaminase 0.3397 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0139 0.0264 0.0108
Brugia malayi Probable DNA topoisomerase II 0.0155 0.0311 0.025
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Toxoplasma gondii AMP deaminase 0.1744 0.5061 0.5061
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Trypanosoma brucei AMP deaminase, putative 0.1744 0.5061 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0155 0.0311 0.025
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0112 0.0184 0.0122
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.1744 0.5061 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0159 0.0107
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Plasmodium vivax DNA topoisomerase II, putative 0.0155 0.0311 0.0311
Loa Loa (eye worm) hypothetical protein 0.2117 0.6174 0.6154
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0072 0.0063 0.001
Onchocerca volvulus AMP deaminase 2 homolog 0.1744 0.5061 0.5029
Echinococcus multilocularis AMP deaminase 2 0.1744 0.5061 0.5029
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.1744 0.5061 1
Loa Loa (eye worm) hypothetical protein 0.3397 1 1
Brugia malayi adenosine monophosphate deaminase 0.1744 0.5061 0.5029
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Trypanosoma cruzi AMP deaminase, putative 0.1744 0.5061 1
Trypanosoma brucei AMP deaminase, putative 0.1744 0.5061 1
Trypanosoma cruzi AMP deaminase, putative 0.1744 0.5061 1
Echinococcus granulosus AMP deaminase 2 0.1744 0.5061 0.5029
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Trypanosoma cruzi DNA topoisomerase II, putative 0.0139 0.0264 0.0108
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) neuropeptide F receptor 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0155 0.0311 0.025
Leishmania major DNA topoisomerase ii 0.0139 0.0264 0.0054
Plasmodium falciparum AMP deaminase, putative 0.1744 0.5061 0.5061
Toxoplasma gondii DNA topoisomerase 2, putative 0.0155 0.0311 0.0311
Loa Loa (eye worm) hypothetical protein 0.0104 0.0159 0.0107
Loa Loa (eye worm) melatonin receptor type 1A 0.0072 0.0063 0.001
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0112 0.0184 0.0122
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0072 0.0063 0.001
Trypanosoma cruzi AMP deaminase 2, putative 0.128 0.3673 0.7138
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Mycobacterium ulcerans adenosine deaminase 0.3397 1 1
Plasmodium vivax adenosine deaminase, putative 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Giardia lamblia DNA topoisomerase II 0.0148 0.0291 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Entamoeba histolytica AMP deaminase, putative 0.1744 0.5061 0.4902
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.1744 0.5061 0.4954
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Trichomonas vaginalis adenosine deaminase, putative 0.3397 1 1
Plasmodium vivax adenosine/AMP deaminase, putative 0.1744 0.5061 0.5061
Echinococcus granulosus adenosine deaminase 0.3397 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0051 0 0.5
Schistosoma mansoni DNA topoisomerase II 0.0155 0.0311 0.025
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.1744 0.5061 0.4954
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Loa Loa (eye worm) AMP deaminase 0.1744 0.5061 0.5035
Trypanosoma cruzi AMP deaminase, putative 0.1744 0.5061 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001
Onchocerca volvulus 0.128 0.3673 0.3633
Loa Loa (eye worm) hypothetical protein 0.0072 0.0063 0.001

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 9.8 uM Compound was tested for topoisomerase II inhibition in purified HeLa cells by SDS/K+ precipitation method ChEMBL. No reference
EC50 (binding) = 9.8 uM Compound was tested for topoisomerase II inhibition in purified HeLa cells by SDS/K+ precipitation method ChEMBL. No reference
EC50 (binding) > 51 uM Inhibition of calf thymus DNA/ethidium bromide complex formation. ChEMBL. No reference
EC50 (binding) > 51 uM Inhibition of calf thymus DNA/ethidium bromide complex formation. ChEMBL. No reference
IC50 (functional) = 1.2 uM In vitro cytotoxicity was evaluated following 1 hour transient exposure of P388 mouse leukemia cells to the compound ChEMBL. No reference
IC50 (functional) = 1.2 uM In vitro cytotoxicity was evaluated following 1 hour transient exposure of P388 mouse leukemia cells to the compound ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23

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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