Detailed information for compound 1771299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.464 | Formula: C22H24N6O4
  • H donors: 3 H acceptors: 4 LogP: 4.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc(cc1OC)Nc1ncnc(n1)Nc1ccccc1C(=O)NC1CC1
  • InChi: 1S/C22H24N6O4/c1-30-17-10-14(11-18(31-2)19(17)32-3)26-21-23-12-24-22(28-21)27-16-7-5-4-6-15(16)20(29)25-13-8-9-13/h4-7,10-13H,8-9H2,1-3H3,(H,25,29)(H2,23,24,26,27,28)
  • InChiKey: ZSDJMTZGKAWLSX-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 protein tyrosine kinase 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) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
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
Echinococcus multilocularis protein tyrosine kinase 0.0305 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.1411 1 1
Echinococcus granulosus acetylcholinesterase 0.1411 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0238 0 0.5
Onchocerca volvulus 0.0238 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1411 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0238 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0238 0 0.5
Schistosoma mansoni tyrosine kinase 0.0305 0.057 0.057
Brugia malayi Protein kinase domain containing protein 0.0309 0.06 0.06
Onchocerca volvulus 0.0238 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1411 1 1
Echinococcus granulosus protein tyrosine kinase 0.0305 0.057 0.057
Loa Loa (eye worm) TK/FAK protein kinase 0.0309 0.06 0.06
Echinococcus granulosus carboxylesterase 5A 0.1411 1 1
Onchocerca volvulus 0.0238 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1411 1 1
Onchocerca volvulus 0.0238 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0238 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1411 1 1
Loa Loa (eye worm) carboxylesterase 0.1411 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0238 0 0.5
Onchocerca volvulus 0.0238 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0238 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1411 1 1
Loa Loa (eye worm) hypothetical protein 0.1411 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1411 1 1
Brugia malayi Carboxylesterase family protein 0.1411 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.9 uM Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-stimulated proliferation after 72 hrs by WST-1 assay ChEMBL. 23845217
IC50 (binding) = 6.1 uM Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay ChEMBL. 23845217

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23845217

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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