Detailed information for compound 412047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.658 | Formula: C28H32N6O2S
  • H donors: 2 H acceptors: 5 LogP: 4.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cccc(c1c1cc(C)c2c(c1)nnc(n2)Nc1cccc(c1)NS(=O)(=O)CCN1CCCC1)C
  • InChi: 1S/C28H32N6O2S/c1-19-8-6-9-20(2)26(19)22-16-21(3)27-25(17-22)31-32-28(30-27)29-23-10-7-11-24(18-23)33-37(35,36)15-14-34-12-4-5-13-34/h6-11,16-18,33H,4-5,12-15H2,1-3H3,(H,29,30,32)
  • InChiKey: RALCWZCHKNFZSA-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 SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
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 tyrosine protein kinase Fgr 0.0045 0.1091 0.1975
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0189 0.5524 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.1091 0.1975
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.1091 0.1975
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0189 0.5524 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0189 0.5524 0.5
Trypanosoma brucei cytochrome P450, putative 0.0333 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.1091 0.1975
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1091 0.1975
Trypanosoma cruzi cytochrome P450, putative 0.0333 1 1
Loa Loa (eye worm) CYP4Cod1 0.0333 1 1
Brugia malayi Cytochrome P450 family protein 0.0333 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0189 0.5524 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.0954 0.1727
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.0954 0.1727
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1091 0.1975
Leishmania major cytochrome p450-like protein 0.0333 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0189 0.5524 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0333 1 1
Brugia malayi cytochrome P450 0.0189 0.5524 0.5524
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.1091 0.1975
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0189 0.5524 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.4158 0.3641
Schistosoma mansoni cytochrome P450 0.0189 0.5524 1
Mycobacterium leprae putative cytochrome p450 0.0189 0.5524 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0189 0.5524 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0189 0.5524 0.5
Loa Loa (eye worm) cytochrome P450 0.0189 0.5524 0.5128
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1091 0.1975
Echinococcus multilocularis 0.0189 0.5524 1
Schistosoma mansoni tyrosine kinase 0.0045 0.1091 0.1975
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.1091 0.1975
Loa Loa (eye worm) cytochrome P450 family protein 0.0297 0.8877 0.8777
Echinococcus granulosus cytochrome P450 2K1 0.0189 0.5524 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.1091 0.1975
Loa Loa (eye worm) TK protein kinase 0.0041 0.0954 0.0153
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.0954 0.1727
Echinococcus granulosus tyrosine kinase 0.0041 0.0954 0.1727
Brugia malayi Cytochrome P450 family protein 0.0297 0.8877 0.8877
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0189 0.5524 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0189 0.5524 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.1091 0.1975
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.0954 0.1727
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.1091 0.1975
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.0954 0.1727
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0914 0.1655
Brugia malayi Cytochrome P450 family protein 0.0189 0.5524 0.5524
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0189 0.5524 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0914 0.1655
Entamoeba histolytica protein kinase, putative 0.0036 0.0813 0.5
Echinococcus multilocularis tyrosine protein kinase HCK 0.0036 0.0813 0.1472
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0189 0.5524 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0333 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.1091 0.1975
Echinococcus granulosus tyrosine protein kinase HCK 0.0036 0.0813 0.1472
Trypanosoma cruzi cytochrome P450, putative 0.0333 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0189 0.5524 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1091 0.1975
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.1091 0.1975
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1091 0.1975
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0189 0.5524 0.5
Schistosoma mansoni hypothetical protein 0.0189 0.5524 1
Brugia malayi SRC-1 0.0045 0.1091 0.1091
Loa Loa (eye worm) SRC-1 0.0045 0.1091 0.0303
Schistosoma mansoni tyrosine kinase 0.0045 0.1091 0.1975
Loa Loa (eye worm) cytochrome P450 family protein 0.0333 1 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0189 0.5524 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1091 0.1975
Brugia malayi protein-tyrosine kinase 0.0041 0.0954 0.0954
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0189 0.5524 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.026 uM Inhibition of human recombinant Src kinase ChEMBL. 16931012
IC50 (binding) = 0.026 uM Inhibition of human recombinant Src kinase ChEMBL. 16931012

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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