Detailed information for compound 989159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.547 | Formula: C25H23N5O3S
  • H donors: 2 H acceptors: 3 LogP: 3.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=Cc1ccc(s1)C(=O)/N=c/1\[nH]c2c(n1CCC(=O)N)ccc(c2)N(C(=O)c1ccccc1)C
  • InChi: 1S/C25H23N5O3S/c1-3-18-10-12-21(34-18)23(32)28-25-27-19-15-17(9-11-20(19)30(25)14-13-22(26)31)29(2)24(33)16-7-5-4-6-8-16/h3-12,15H,1,13-14H2,2H3,(H2,26,31)(H,27,28,32)
  • InChiKey: WJBWDHCGIKSMMX-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
Homo sapiens insulin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Tyrosine-protein kinase BTK, putative Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma mansoni tyrosine kinase 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 insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus tyrosine protein kinase Btk29A 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
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
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 xanthine dehydrogenase, putative 0.0175 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0159 0.8993 0.9406
Echinococcus granulosus insulin receptor 0.0159 0.8993 0.9406
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0168 0.9561 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0083 0.4341 1
Onchocerca volvulus 0.0012 0 0.5
Treponema pallidum quinoline 2-oxidoreductase 0.0028 0.0992 0.8682
Loa Loa (eye worm) TK/EGFR protein kinase 0.0073 0.3733 0.4151
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0168 0.9561 1
Schistosoma mansoni tyrosine kinase 0.0071 0.3604 0.3842
Echinococcus multilocularis acetylcholinesterase 0.0069 0.3481 0.3641
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0059 0.2907 0.6698
Echinococcus multilocularis insulin receptor 0.0159 0.8993 0.9406
Loa Loa (eye worm) acetylcholinesterase 1 0.0069 0.3481 0.3871
Brugia malayi Carboxylesterase family protein 0.0069 0.3481 0.3871
Echinococcus multilocularis carboxylesterase 5A 0.0069 0.3481 0.3641
Brugia malayi Protein kinase domain containing protein 0.0088 0.4682 0.5206
Schistosoma mansoni tyrosine kinase 0.0159 0.8993 0.9587
Echinococcus multilocularis acetylcholinesterase 0.0069 0.3481 0.3641
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0083 0.4341 0.6798
Echinococcus granulosus carboxylesterase 5A 0.0069 0.3481 0.3641
Echinococcus multilocularis epidermal growth factor receptor 0.0073 0.3733 0.3905
Loa Loa (eye worm) hypothetical protein 0.0069 0.3481 0.3871
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0052 0.2466 0.3862
Echinococcus granulosus acetylcholinesterase 0.0069 0.3481 0.3641
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni tyrosine kinase 0.0159 0.8993 0.9587
Brugia malayi Furin-like cysteine rich region family protein 0.0073 0.3733 0.4151
Mycobacterium ulcerans hypothetical protein 0.0029 0.1033 0.1618
Schistosoma mansoni tyrosine kinase 0.0165 0.938 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0083 0.4341 0.6798
Loa Loa (eye worm) hypothetical protein 0.0069 0.3481 0.3871
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0059 0.2907 0.4553
Echinococcus multilocularis 0.0021 0.0553 0.0578
Echinococcus granulosus epidermal growth factor receptor 0.0073 0.3733 0.3905
Schistosoma mansoni tyrosine kinase 0.0073 0.3733 0.398
Brugia malayi Carboxylesterase family protein 0.0069 0.3481 0.3871
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0059 0.2907 0.4553
Treponema pallidum hypothetical protein 0.0029 0.1033 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.4552 0.5062
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0034 0.1337 0.2093
Brugia malayi Protein kinase domain containing protein 0.0159 0.8993 1
Loa Loa (eye worm) carboxylesterase 0.0069 0.3481 0.3871
Schistosoma mansoni tyrosine kinase 0.0073 0.3733 0.398
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0159 0.8993 0.9406
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0069 0.3481 0.3641
Loa Loa (eye worm) TK/INSR protein kinase 0.0159 0.8993 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0034 0.1337 0.2093
Echinococcus granulosus epidermal growth factor receptor 0.0073 0.3733 0.3905
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.3481 0.3711
Schistosoma mansoni tyrosine kinase 0.0073 0.3733 0.398
Trichomonas vaginalis aldehyde oxidase, putative 0.0175 1 1
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0034 0.1337 0.3079
Schistosoma mansoni tyrosine kinase 0.0071 0.3604 0.3842
Echinococcus multilocularis epidermal growth factor receptor 0.0073 0.3733 0.3905
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0116 0.6385 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0073 0.3733 0.3905
Schistosoma mansoni tyrosine kinase 0.0071 0.3604 0.3842

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.007 uM Inhibition of ITK by DELPHIA ChEMBL. 18930400
IC50 (functional) = 0.38 uM Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux ChEMBL. 18930400
IC50 (binding) = 0.48 uM Inhibition of IRK by DELPHIA ChEMBL. 18930400

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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