Detailed information for compound 987086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.371 | Formula: C22H23Cl2N7
  • H donors: 2 H acceptors: 3 LogP: 5.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCn1nc(c2c1nc(nc2)Nc1ccccc1)Nc1c(Cl)cccc1Cl)C
  • InChi: 1S/C22H23Cl2N7/c1-30(2)12-7-13-31-21-16(14-25-22(28-21)26-15-8-4-3-5-9-15)20(29-31)27-19-17(23)10-6-11-18(19)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,29)(H,25,26,28)
  • InChiKey: GVKJVGIHBKFCIP-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 tyrosine kinase, non-receptor, 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131365 All targets in OG5_131365
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Schistosoma japonicum Activated CDC42 kinase 2, putative Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus granulosus activated cdc42 kinase 1 Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus granulosus tyrosine protein kinase Btk29A Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus multilocularis transfer RNA-Thr Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus multilocularis activated cdc42 kinase 1 Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus granulosus activated cdc42 kinase 1 Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus multilocularis protein KINase family member (kin 25) Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Schistosoma japonicum IPR011009,Protein kinase-like;IPR010993,Sterile alpha motif homology;IPR000719,Protein kinase;IPR015779,ACK tyrosine protein ki Get druggable targets OG5_131365 All targets in OG5_131365

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
Schistosoma mansoni tyrosine kinase 0.0078 0.3299 0.6728
Loa Loa (eye worm) hypothetical protein 0.004 0.1226 0.1226
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0071 0.2921 0.2921
Echinococcus multilocularis activated cdc42 kinase 1 0.02 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.4747 0.4747
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.4747 0.4747
Schistosoma mansoni transient receptor potential channel 0.0071 0.2921 0.5957
Echinococcus multilocularis short transient receptor potential channel 6 0.0071 0.2921 0.2921
Echinococcus multilocularis transient receptor potential ion channel A 0.0104 0.4708 0.4708
Loa Loa (eye worm) hypothetical protein 0.0036 0.1031 0.1031
Loa Loa (eye worm) hypothetical protein 0.0077 0.3243 0.3243
Echinococcus granulosus activated cdc42 kinase 1 0.02 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2056 0.2056
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.4747 0.4747
Echinococcus multilocularis transient receptor potential gamma protein 0.0107 0.4904 0.4904
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.3243 0.3243
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2056 0.2056
Loa Loa (eye worm) hypothetical protein 0.0078 0.3299 0.3299
Loa Loa (eye worm) hypothetical protein 0.0067 0.2726 0.2726
Echinococcus multilocularis transfer RNA-Thr 0.02 1 1
Trypanosoma brucei polo-like protein kinase 0.0104 0.4747 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.4747 0.4747
Echinococcus granulosus short transient receptor potential channel 6 0.0071 0.2921 0.2921
Loa Loa (eye worm) hypothetical protein 0.0038 0.1104 0.1104
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Schistosoma mansoni transient receptor potential channel 0.0107 0.4904 1
Schistosoma mansoni kinase 0.0053 0.1944 0.3965
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.4747 0.5
Echinococcus granulosus activated cdc42 kinase 1 0.02 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1104 0.1104
Schistosoma mansoni transient receptor potential channel 4 0.0107 0.4904 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.9944 0.9944
Loa Loa (eye worm) hypothetical protein 0.02 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0078 0.3299 0.3299
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2056 0.2056
Brugia malayi Transient-receptor-potential like protein 0.004 0.1226 0.1226
Echinococcus multilocularis protein KINase family member (kin 25) 0.0078 0.3299 0.3299
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.4747 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.4747 0.968
Giardia lamblia Kinase, PLK 0.0104 0.4747 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.004 0.1226 0.1226
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Echinococcus multilocularis TRP (transient receptor potential) channel 0.004 0.1226 0.1226
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.4747 0.5
Echinococcus granulosus transient receptor potential gamma protein 0.0107 0.4904 0.4904
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.4747 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Schistosoma mansoni hypothetical protein 0.0038 0.1104 0.2252
Echinococcus granulosus short transient receptor potential channel 6 0.0071 0.2921 0.2921
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.4747 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.4904 0.4904
Echinococcus granulosus transient receptor potential ion channel A 0.0104 0.4708 0.4708
Loa Loa (eye worm) hypothetical protein 0.0055 0.2056 0.2056
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.4747 1
Schistosoma mansoni transient receptor potential channel 0.0071 0.2921 0.5957

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.005 uM Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells ChEMBL. 18993068
Ki (binding) = 0.02 uM Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells ChEMBL. 18993068

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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