Detailed information for compound 916767

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.476 | Formula: C23H24N6O2
  • H donors: 3 H acceptors: 6 LogP: 2.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](CNc1nc(nc(c1)c1cn(nc1c1cc(C)cc(c1)O)C)c1cccnc1)O
  • InChi: 1S/C23H24N6O2/c1-14-7-17(9-18(31)8-14)22-19(13-29(3)28-22)20-10-21(25-11-15(2)30)27-23(26-20)16-5-4-6-24-12-16/h4-10,12-13,15,30-31H,11H2,1-3H3,(H,25,26,27)/t15-/m0/s1
  • InChiKey: CCYMQMVIRRDSSC-HNNXBMFYSA-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 granulosus tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Echinococcus multilocularis 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0095 0.2488 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0037 0.0257 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0037 0.0257 0.1032
Brugia malayi endoprotease bli-4 precursor 0.0156 0.4844 0.3021
Loa Loa (eye worm) hypothetical protein 0.0156 0.4844 0.4708
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0037 0.0257 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0095 0.2488 1
Brugia malayi celfurPC protein 0.0126 0.3683 0.1448
Echinococcus granulosus furin 0.0156 0.4844 0.4708
Loa Loa (eye worm) TK protein kinase 0.029 1 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0037 0.0257 0.053
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0037 0.0257 0.1032
Echinococcus multilocularis neuroendocrine convertase 2 0.0098 0.2612 0.2418
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0095 0.2488 0.2291
Echinococcus multilocularis 0.0126 0.3683 0.3516
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0156 0.4844 1
Schistosoma mansoni furin-1 (S08 family) 0.0068 0.1451 0.2995
Echinococcus multilocularis tyrosine protein kinase 0.029 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0037 0.0257 0.1032
Schistosoma mansoni hypothetical protein 0.0102 0.2761 0.5699
Loa Loa (eye worm) hypothetical protein 0.0061 0.1194 0.0962
Loa Loa (eye worm) hypothetical protein 0.0288 0.9934 0.9933
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0037 0.0257 0.1032
Echinococcus granulosus neuroendocrine convertase 2 0.0098 0.2612 0.2418
Giardia lamblia High cysteine membrane protein Group 2 0.0058 0.107 1
Echinococcus granulosus tyrosine protein kinase 0.029 1 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0095 0.2488 0.2291
Loa Loa (eye worm) endoprotease bli-4 0.0156 0.4844 0.4708
Trypanosoma brucei RNA helicase, putative 0.0102 0.2761 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 105 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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