Detailed information for compound 984452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.567 | Formula: C27H31N5O3
  • H donors: 1 H acceptors: 4 LogP: 3.91 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCn1c(NC(=O)c2ccc(cc2)C#N)nc2c1ccc(c2)N(C(=O)C1CCCCC1)C
  • InChi: 1S/C27H31N5O3/c1-31(26(34)21-7-4-3-5-8-21)22-13-14-24-23(17-22)29-27(32(24)15-6-16-35-2)30-25(33)20-11-9-19(18-28)10-12-20/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,29,30,33)
  • InChiKey: RJEMQAFTKQBSDH-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 IL2-inducible T-cell kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus multilocularis tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus granulosus tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum Tyrosine-protein kinase BTK, putative Get druggable targets OG5_129320 All targets in OG5_129320
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
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0006 0.002 0.003
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.002 0.0051
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.003
Loa Loa (eye worm) matrixin family protein 0.0442 0.6626 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0033 0.0013
Brugia malayi Hemopexin family protein 0.0259 0.3857 0.582
Onchocerca volvulus 0.0259 0.3857 0.3431
Mycobacterium ulcerans hydrolase 0.0223 0.3303 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0665 1 1
Schistosoma mansoni hypothetical protein 0.0259 0.3857 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0033 0.0013
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0033 0.0013
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0223 0.3303 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0033 0.0085
Brugia malayi Variant SH3 domain containing protein 0.0006 0.002 0.003
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0033 0.0013
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0033 0.0013
Schistosoma mansoni nck2/grb4 0.0006 0.002 0.0051
Brugia malayi Sex muscle abnormal protein 5 0.0006 0.002 0.003
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0006 0.002 0.003
Schistosoma mansoni tyrosine kinase 0.0164 0.2414 0.626
Loa Loa (eye worm) hypothetical protein 0.0183 0.2699 0.4073
Brugia malayi Matrixin family protein 0.0183 0.2699 0.4073
Loa Loa (eye worm) matrixin family protein 0.0406 0.6073 0.9164
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0006 0.002 0.0051
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0223 0.3303 0.4984
Brugia malayi Matrixin family protein 0.0183 0.2699 0.4073
Onchocerca volvulus Matrilysin homolog 0.0406 0.6073 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0033 0.0013
Loa Loa (eye worm) SRC-1 0.0007 0.0033 0.0049
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0167 0.2459 0.2444
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0033 0.0013
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0033 0.0013
Brugia malayi SRC-1 0.0007 0.0033 0.0049
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.002 0.0051
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0033 0.0013
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0183 0.2699 0.6998
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0033 0.0013
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0033 0.0013
Brugia malayi Variant SH3 domain containing protein 0.0006 0.002 0.003
Schistosoma mansoni adapter molecule crk 0.0006 0.002 0.0051
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0033 0.0049
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0033 0.0013
Brugia malayi Matrixin family protein 0.0442 0.6626 1
Schistosoma mansoni tyrosine kinase 0.0007 0.0033 0.0085
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0033 0.0013
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0033 0.0085
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0033 0.0013
Brugia malayi Matrixin family protein 0.0183 0.2699 0.4073
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0033 0.0013
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0167 0.2459 0.2444
Brugia malayi Matrixin family protein 0.0183 0.2699 0.4073
Schistosoma mansoni tyrosine kinase 0.0007 0.0033 0.0085
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0033 0.0013
Loa Loa (eye worm) hypothetical protein 0.0183 0.2699 0.4073
Loa Loa (eye worm) matrix metalloproteinase 0.0183 0.2699 0.4073
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0033 0.0013
Onchocerca volvulus Matrix metalloproteinase homolog 0.0406 0.6073 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.3303 0.4984
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0033 0.0013
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0033 0.0013
Mycobacterium leprae PROBABLE HYDROLASE 0.0223 0.3303 0.5
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0033 0.0013
Loa Loa (eye worm) hypothetical protein 0.0183 0.2699 0.4073
Schistosoma mansoni tyrosine kinase 0.0007 0.0033 0.0085

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.016 uM Inhibition of ITK by DELFIA assay ChEMBL. 18819799

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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