Detailed information for compound 1923888

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.014 | Formula: C26H34ClN6O2P
  • H donors: 2 H acceptors: 3 LogP: 4.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N(C)C
  • InChi: 1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
  • InChiKey: OVDSPTSBIQCAIN-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 aurora kinase A No references
Homo sapiens insulin-like growth factor 1 receptor Starlite/ChEMBL References
Homo sapiens ROS proto-oncogene 1, receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens insulin receptor Starlite/ChEMBL References
Homo sapiens anaplastic lymphoma receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) AUR protein kinase 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
Plasmodium yoelii putative protein kinase 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
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_135644 All targets in OG5_135644
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Schistosoma japonicum Serine/threonine-protein kinase 12, 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
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Trypanosoma cruzi aurora B kinase, putative 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
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
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
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
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
Plasmodium yoelii Protein kinase domain, 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
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Plasmodium berghei serine/threonine protein kinase, putative 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
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231
Toxoplasma gondii aurora 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
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Neospora caninum hypothetical protein 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
Brugia malayi serine/threonine kinase 12 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
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Trypanosoma brucei gambiense protein kinase, putative 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
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Trichomonas vaginalis AGC family protein 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
Loa Loa (eye worm) TK/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein 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
Plasmodium falciparum serine/threonine protein kinase, putative 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 knowlesi 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
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135644 All targets in OG5_135644
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
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
Brugia malayi Protein kinase domain containing protein 0.0319 0.9797 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.0993 0.5
Echinococcus multilocularis aurora kinase A 0.0068 0.0993 0.0945
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0993 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0147 0.3753 0.3719
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.0993 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0993 0.5
Brugia malayi Protein kinase domain containing protein 0.0293 0.8893 0.8973
Brugia malayi Furin-like cysteine rich region family protein 0.0147 0.3753 0.3135
Entamoeba histolytica protein kinase, putative 0.0068 0.0993 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0325 1 1
Leishmania major protein kinase, putative 0.0068 0.0993 0.5
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.0993 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0147 0.3753 0.3064
Giardia lamblia Aurora kinase 0.0068 0.0993 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0147 0.3753 0.3064
Echinococcus granulosus epidermal growth factor receptor 0.0147 0.3753 0.3064
Trypanosoma brucei aurora B kinase 0.0068 0.0993 0.5
Echinococcus granulosus insulin receptor 0.0319 0.9797 0.9775
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.0993 0.0945
Schistosoma mansoni tyrosine kinase 0.0147 0.3753 0.3135
Echinococcus multilocularis insulin receptor 0.0319 0.9797 0.9796
Schistosoma mansoni tyrosine kinase 0.0319 0.9797 1
Loa Loa (eye worm) TK protein kinase 0.0293 0.8893 0.8973
Schistosoma mansoni tyrosine kinase 0.0319 0.9797 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.0993 0.5
Loa Loa (eye worm) TK/ALK protein kinase 0.029 0.8755 0.8817
Echinococcus granulosus tyrosine protein kinase 0.0293 0.8893 0.8771
Loa Loa (eye worm) hypothetical protein 0.025 0.7369 0.7242
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.0993 0.5
Schistosoma mansoni tyrosine kinase 0.0141 0.3559 0.2915
Brugia malayi Protein kinase domain containing protein 0.0178 0.4843 0.4373
Schistosoma mansoni tyrosine kinase 0.0147 0.3753 0.3135
Loa Loa (eye worm) TK/INSR protein kinase 0.0319 0.9797 1
Onchocerca volvulus 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 0.4649 0.4153
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.0993 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.8699 0.8753
Schistosoma mansoni tyrosine kinase 0.0147 0.3753 0.3135
Brugia malayi Protein kinase domain containing protein 0.029 0.8759 0.8821
Toxoplasma gondii aurora kinase 0.0068 0.0993 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.0993 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0993 0.5
Entamoeba histolytica protein kinase , putative 0.0068 0.0993 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0147 0.3753 0.3719
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0993 0.5
Schistosoma mansoni tyrosine kinase 0.0141 0.3559 0.2915
Schistosoma mansoni tyrosine kinase 0.0141 0.3559 0.2915
Echinococcus multilocularis tyrosine protein kinase 0.0293 0.8893 0.8887
Entamoeba histolytica protein kinase, putative 0.0068 0.0993 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0147 0.3753 0.3135

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 986 nM Antiproliferative activity against human SH-SY5Y cells expressing EML4-ALK F1174L mutant after 72 hrs by CellTiter-Glo Luminescent Cell Viability Assay ChEMBL. 26568289
IC50 (binding) = 0.07 nM Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr ChEMBL. 27144831
IC50 (binding) = 0.62 nM Inhibition of ALK (unknown origin) ChEMBL. 25461320
IC50 (binding) = 1.9 nM Inhibition of ROS1 (unknown origin) ChEMBL. 25461320
IC50 (binding) = 3.2 nM Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr ChEMBL. 27144831
IC50 (binding) = 100 nM Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr ChEMBL. 27144831
Kd (binding) = 0.000000334118 M Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument K4DD. No reference
kon (binding) = 269733.333333333 Ms-1 Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument K4DD. No reference
k_off (binding) = 0.0869299999999999 s-1 Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument K4DD. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26568289

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

2 literature references were collected for this gene.

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