Detailed information for compound 1779576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.533 | Formula: C24H29N7O2
  • H donors: 4 H acceptors: 3 LogP: 2.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1ccc(cc1)c1n[nH]c(c1)NC(=O)c1ccc(cc1)N1CCN(CC1)C
  • InChi: 1S/C24H29N7O2/c1-3-25-24(33)26-19-8-4-17(5-9-19)21-16-22(29-28-21)27-23(32)18-6-10-20(11-7-18)31-14-12-30(2)13-15-31/h4-11,16H,3,12-15H2,1-2H3,(H2,25,26,33)(H2,27,28,29,32)
  • InChiKey: ZTCBHJYWVCQSHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens aurora kinase A Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
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
Trypanosoma brucei DNA topoisomerase IA, putative 0.0133 0.0668 0.0734
Trypanosoma brucei DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Brugia malayi Endoplasmin precursor 0.0058 0.0265 0.0699
Schistosoma mansoni cell adhesion molecule 0.0034 0.0132 0.0575
Schistosoma mansoni protein kinase 0.0068 0.0319 0.1389
Brugia malayi heat shock protein 90 0.0058 0.0265 0.0699
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0301 0.158 0.2393
Echinococcus granulosus heat shock protein 0.0058 0.0265 0.0699
Loa Loa (eye worm) hypothetical protein 0.0301 0.158 0.6713
Schistosoma mansoni endoplasmin 0.0058 0.0265 0.1154
Brugia malayi serine/threonine kinase 12 0.0068 0.0319 0.0946
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0133 0.0668 0.2543
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.0319 0.0056
Leishmania major DNA topoisomerase 1A 0.0133 0.0668 0.0734
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0133 0.0668 0.0734
Chlamydia trachomatis DNA topoisomerase I 0.0133 0.0668 0.0414
Trypanosoma cruzi DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0433 0.2298 1
Treponema pallidum DNA topoisomerase I (topA) 0.0133 0.0668 0.0414
Toxoplasma gondii DNA topoisomerase 2, putative 0.0433 0.2298 0.3701
Toxoplasma gondii DNA topoisomerase family protein 0.0133 0.0668 0.0734
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1854 1 1
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.0884 0.1322
Brugia malayi GRF zinc finger family protein 0.0133 0.0668 0.2543
Schistosoma mansoni DNA topoisomerase II 0.0433 0.2298 1
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0133 0.0668 0.2543
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0433 0.2298 1
Echinococcus granulosus neuroglian 0.0033 0.0128 0.0071
Echinococcus granulosus roundabout 2 0.0036 0.0148 0.0162
Plasmodium falciparum DNA gyrase subunit B 0.1854 1 1
Schistosoma mansoni vesicular amine transporter 0.003 0.0112 0.0489
Loa Loa (eye worm) heat shock protein 90 0.0058 0.0265 0.0699
Trypanosoma cruzi DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Brugia malayi DNA topoisomerase III 0.0133 0.0668 0.2543
Plasmodium falciparum DNA topoisomerase 3, putative 0.0133 0.0668 0.0414
Brugia malayi DNA topoisomerase III beta-1 0.0133 0.0668 0.2543
Giardia lamblia DNA topoisomerase III 0.0133 0.0668 0.2347
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0433 0.2298 1
Echinococcus multilocularis aurora kinase A 0.0068 0.0319 0.0946
Schistosoma mansoni heat shock protein 0.0058 0.0265 0.1154
Loa Loa (eye worm) hypothetical protein 0.0058 0.0265 0.0699
Echinococcus granulosus aurora kinase A 0.0068 0.0319 0.0946
Plasmodium falciparum DNA topoisomerase 2 0.0433 0.2298 0.2089
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0133 0.0668 0.1983
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0319 0.0266
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.0132 0.0091
Echinococcus granulosus twitchin 0.0033 0.0131 0.0085
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0433 0.2298 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1071 0.5759 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0433 0.2298 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.158 0.6713
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0133 0.0668 0.2543
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1854 1 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.0319 0.0946
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.0319 0.0266
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0133 0.0668 0.0734
Plasmodium vivax DNA topoisomerase 3, putative 0.0133 0.0668 0.0414
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0301 0.158 0.2393
Loa Loa (eye worm) AUR protein kinase 0.0068 0.0319 0.0946
Mycobacterium ulcerans DNA gyrase subunit B 0.1854 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0433 0.2298 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0301 0.158 0.2393
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.0319 0.0946
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0133 0.0668 0.2543
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1071 0.5759 1
Plasmodium vivax DNA gyrase subunit B, putative 0.1854 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1854 1 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0133 0.0668 0.1282
Schistosoma mansoni pyruvate dehydrogenase 0.0058 0.0265 0.1154
Schistosoma mansoni nephrin 0.0033 0.0128 0.0556
Brugia malayi kinase, mitochondrial precursor 0.0058 0.0265 0.0699
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.0319 0.0266
Trypanosoma brucei DNA topoisomerase ii 0.1071 0.5759 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0433 0.2298 1
Leishmania major DNA topoisomerase ii 0.0301 0.158 0.2393
Echinococcus multilocularis heat shock protein 90 0.0058 0.0265 0.0699
Leishmania major protein kinase, putative 0.0068 0.0319 0.0098
Brugia malayi Probable DNA topoisomerase II 0.0433 0.2298 1
Plasmodium vivax DNA topoisomerase II, putative 0.0433 0.2298 0.2089
Loa Loa (eye worm) hypothetical protein 0.0036 0.0148 0.0162
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.0319 0.0946
Giardia lamblia Aurora kinase 0.0068 0.0319 0.0315
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.0319 0.0098
Leishmania major mitochondrial DNA topoisomerase II 0.1071 0.5759 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0319 0.0266
Leishmania major DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0058 0.0265 0.0699
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0133 0.0668 0.0414
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0133 0.0668 0.2908
Schistosoma mansoni endoplasmin 0.0058 0.0265 0.1154
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1071 0.5759 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0132 0.0091
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.0319 0.0266
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0058 0.0265 0.0699
Loa Loa (eye worm) endoplasmin 0.0058 0.0265 0.0699
Echinococcus multilocularis heat shock protein 0.0058 0.0265 0.0699
Brugia malayi Immunoglobulin I-set domain containing protein 0.0203 0.1051 0.4292
Giardia lamblia DNA topoisomerase III 0.0133 0.0668 0.2347
Brugia malayi serine/threonine protein kinase 6 0.0068 0.0319 0.0946
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0433 0.2298 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0319 0.0266
Schistosoma mansoni heat shock protein 0.0058 0.0265 0.1154
Loa Loa (eye worm) AUR protein kinase 0.0068 0.0319 0.0946
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0638 0.341 1
Echinococcus multilocularis roundabout 2 0.0036 0.0148 0.0162
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.0319 0.0946
Echinococcus multilocularis rho GTPase activating protein 20 0.0133 0.0668 0.2543
Loa Loa (eye worm) TOPoisomerase family member 0.0433 0.2298 1
Entamoeba histolytica protein kinase, putative 0.0068 0.0319 0.0266
Toxoplasma gondii aurora kinase 0.0068 0.0319 0.0098
Chlamydia trachomatis DNA gyrase subunit B 0.1215 0.654 0.6446
Mycobacterium ulcerans DNA topoisomerase I 0.0133 0.0668 0.0414
Trypanosoma cruzi DNA topoisomerase II, putative 0.0301 0.158 0.2393
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0319 0.0266
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0112 0.0489
Entamoeba histolytica protein kinase , putative 0.0068 0.0319 0.0266
Entamoeba histolytica DNA topoisomerase III, putative 0.0133 0.0668 0.1983
Trypanosoma cruzi DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Loa Loa (eye worm) DNA topoisomerase III 0.0133 0.0668 0.2543
Leishmania major DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Onchocerca volvulus 0.0167 0.0854 0.1136
Entamoeba histolytica protein kinase, putative 0.0068 0.0319 0.0266
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.0319 0.0056
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.0319 0.1389
Trypanosoma brucei aurora B kinase 0.0068 0.0319 0.0098
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0203 0.1051 0.4292
Trypanosoma brucei DNA topoisomerase III, putative 0.0133 0.0668 0.0734
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0112 0.0489
Loa Loa (eye worm) hypothetical protein 0.0036 0.0148 0.0162
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0133 0.0668 0.2908
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.0319 0.0266
Entamoeba histolytica DNA topoisomerase III, putative 0.0133 0.0668 0.1983
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0133 0.0668 0.0734
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0133 0.0668 0.1983
Echinococcus granulosus heat shock protein 90 0.0058 0.0265 0.0699
Echinococcus multilocularis neuroglian 0.0033 0.0128 0.0071
Trichomonas vaginalis DNA topoisomerase II, putative 0.0433 0.2298 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0058 0.0265 0.0699
Giardia lamblia DNA topoisomerase II 0.0375 0.1983 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.033 uM Cytotoxicity against human MOLM13 cells harboring mutant FLT3 after 72 hrs by MTS assay ChEMBL. 23618709
IC50 (binding) = 0.094 uM Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis ChEMBL. 23618709
IC50 (binding) = 0.1 uM Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis ChEMBL. 23618709
IC50 (binding) > 1 uM Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis ChEMBL. 23618709

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

1 literature reference was collected for this gene.

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