Detailed information for compound 916722

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.513 | Formula: C25H26N6O2
  • H donors: 0 H acceptors: 4 LogP: 2.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)cc(c1)c1nn(cc1c1cc(nc(n1)c1cccnc1)N1CCOCC1)C
  • InChi: 1S/C25H26N6O2/c1-17-11-19(13-20(12-17)32-3)24-21(16-30(2)29-24)22-14-23(31-7-9-33-10-8-31)28-25(27-22)18-5-4-6-26-15-18/h4-6,11-16H,7-10H2,1-3H3
  • InChiKey: RWPZNPPPSGADTK-UHFFFAOYSA-N  

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 ROS proto-oncogene 1, receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Echinococcus granulosus tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_135644 All targets in OG5_135644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135644 All targets in OG5_135644

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
Mycobacterium ulcerans hypothetical protein 0.0035 0.0967 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1386 0.1015
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0967 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0967 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0009 0.0067 0.0486
Brugia malayi beta-lactamase 0.0035 0.0967 0.0578
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.0413 0.5
Mycobacterium ulcerans beta-lactamase 0.0035 0.0967 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.008 0.0146
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.0413 0.0413
Leishmania major hypothetical protein, conserved 0.0035 0.0967 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0967 0.5
Brugia malayi hypothetical protein 0.0228 0.7831 0.7738
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.0413 0.0413
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0967 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0413 0.3751
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.0413 0.0335
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0967 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.7611 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.0894
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0967 1
Loa Loa (eye worm) RecQ helicase 0.0019 0.0413 0.0335
Loa Loa (eye worm) hypothetical protein 0.0288 0.994 0.9939
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.7831 0.7831
Echinococcus multilocularis bloom syndrome protein 0.0019 0.0413 0.0413
Echinococcus granulosus tyrosine protein kinase 0.029 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.008 0.00000000028208
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0967 0.0967
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.008 0.0146
Echinococcus granulosus bloom syndrome protein 0.0019 0.0413 0.0413
Loa Loa (eye worm) beta-lactamase 0.0035 0.0967 0.0894
Echinococcus multilocularis tyrosine protein kinase 0.029 1 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0967 0.5
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0967 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.7831 0.7831
Brugia malayi beta-lactamase family protein 0.0035 0.0967 0.0578
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0967 0.0967
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0967 0.0578
Loa Loa (eye worm) hypothetical protein 0.0019 0.0413 0.0335
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0967 0.6979
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0413 0.3843
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.0894
Schistosoma mansoni hypothetical protein 0.0047 0.1386 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0967 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.0413 0.0413
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.008 0.0581
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.0894
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0967 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0967 0.0894
Giardia lamblia Sgs1 DNA helicase, putative 0.0019 0.0413 0.5
Schistosoma mansoni survival motor neuron protein 0.0047 0.1386 1
Schistosoma mansoni DNA helicase recq1 0.0019 0.0413 0.2981
Mycobacterium leprae Probable lipase LipE 0.0035 0.0967 0.5
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.0413 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0413 0.3843
Loa Loa (eye worm) hypothetical protein 0.0228 0.7831 0.7814
Brugia malayi beta-lactamase family protein 0.0035 0.0967 0.0578
Loa Loa (eye worm) TK protein kinase 0.029 1 1
Schistosoma mansoni DNA helicase recq5 0.0019 0.0413 0.2981
Trichomonas vaginalis esterase, putative 0.0035 0.0967 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0967 0.6979
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.0894
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.0894
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0967 1
Treponema pallidum ATP-dependent DNA helicase 0.001 0.008 0.5
Entamoeba histolytica recQ family helicase, putative 0.0019 0.0413 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.0413 0.0413
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0967 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0967 1
Onchocerca volvulus 0.0047 0.1386 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.0894
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0967 1
Entamoeba histolytica recQ family DNA helicase 0.001 0.008 0.0381

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 59.1 nM Inhibition of ROS1 (unknown origin) assessed as remaining activity ChEMBL. 24997577

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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