Detailed information for compound 1978826

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.42 | Formula: C22H20N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@@H](C1)c1nc(c2n1ccnc2N)c1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C22H20N4O2/c23-21-20-19(25-22(15-12-16(27)13-15)26(20)11-10-24-21)14-6-8-18(9-7-14)28-17-4-2-1-3-5-17/h1-11,15-16,27H,12-13H2,(H2,23,24)/t15-,16+
  • InChiKey: SAFIVUCEBPHLEO-IYBDPMFKSA-N  

Network

Hover on a compound node to display the structore

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus activated cdc42 kinase 1 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 japonicum Activated CDC42 kinase 2, putative 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
Echinococcus multilocularis transfer RNA-Thr 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis activated cdc42 kinase 1 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
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 mansoni tyrosine kinase 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

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 nuclear receptor 2DBD gamma 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0077 0.3556 0.3556
Echinococcus granulosus activated cdc42 kinase 1 0.02 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0.0397 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.0397 0.11
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 0.0397 0.0397
Brugia malayi nuclear receptor NHR-88 0.0016 0.0397 0.0397
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 0.0397 0.0397
Echinococcus granulosus activated cdc42 kinase 1 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Echinococcus granulosus FTZ F1 alpha 0.0016 0.0397 0.0397
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 0.0397 0.0397
Echinococcus multilocularis activated cdc42 kinase 1 0.02 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.0397 0.0397
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 0.0397 0.0397
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 0.0397 0.11
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0078 0.3609 0.3609
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 0.0397 0.0397
Schistosoma mansoni retinoic acid receptor RXR 0.0016 0.0397 0.11
Echinococcus multilocularis FTZ F1 alpha 0.0016 0.0397 0.0397
Schistosoma mansoni coup transcription factor 0.0016 0.0397 0.11
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 0.0397 0.0397
Brugia malayi ecdysteroid receptor 0.0016 0.0397 0.0397
Schistosoma mansoni RAR-like nuclear receptor 0.0016 0.0397 0.11
Schistosoma mansoni tyrosine kinase 0.0078 0.3609 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0.0397 0.5
Echinococcus multilocularis protein KINase family member (kin 25) 0.0078 0.3609 0.3609
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 0.0397 0.0397
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 0.0397 0.0397
Brugia malayi steroid hormone receptor 0.0016 0.0397 0.0397
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 0.0397 0.11
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0077 0.3556 0.3556
Loa Loa (eye worm) steroid hormone receptor 0.0016 0.0397 0.0397
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Echinococcus multilocularis transfer RNA-Thr 0.02 1 1
Schistosoma mansoni nuclear hormone receptor 0.0016 0.0397 0.11
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.0397 0.0397
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.0397 0.0397
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0078 0.3609 0.3609
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 0.0397 0.0397
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 0.0397 0.0397
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 0.0397 0.0397
Brugia malayi nuclear hormone receptor 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.0397 0.0397
Schistosoma mansoni thyroid hormone receptor 0.0016 0.0397 0.11
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 0.0397 0.0397
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 0.0397 0.0397
Schistosoma mansoni thyroid hormone receptor 0.0016 0.0397 0.11
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 0.0397 0.0397
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.0397 0.0397
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 0.0397 0.11
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 0.0397 0.0397
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 0.0397 0.11
Loa Loa (eye worm) hypothetical protein 0.0199 0.9947 0.9947
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 0.0397 0.0397
Brugia malayi Steroid receptor seven-up type 2 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.02 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.0397 0.0397
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 0.0397 0.0397
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 0.0397 0.11
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.0397 0.0397
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.0397 0.0397
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 0.0397 0.11
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 0.0397 0.0397
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.0016 0.0397 0.0397
Onchocerca volvulus 0.0016 0.0397 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0.0397 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0016 0.0397 0.0397

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 152.6 nM BindingDB_Patents: AlphaScreen Assay. AlphaScreen (amplified luminescent proximity homogeneous assay) assay was used to test for ACK1 inhibitory activity. ChEMBL. No reference

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

No literature references available for this target.

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