Detailed information for compound 1971062

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.682 | Formula: C29H33N7O3S
  • H donors: 3 H acceptors: 6 LogP: 3.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1cc(cc2c1nc(nn2)Nc1ccc(cc1)S(=O)(=O)NCCN1CCCC1)c1c(C)cccc1C
  • InChi: 1S/C29H33N7O3S/c1-19-7-6-8-20(2)27(19)22-17-25(31-21(3)37)28-26(18-22)34-35-29(33-28)32-23-9-11-24(12-10-23)40(38,39)30-13-16-36-14-4-5-15-36/h6-12,17-18,30H,4-5,13-16H2,1-3H3,(H,31,37)(H,32,33,35)
  • InChiKey: KGYCQGOAGCBPEB-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 No references
Homo sapiens platelet-derived growth factor receptor, beta polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein kinase Fyn 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 Blk Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative 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
Echinococcus granulosus tyrosine protein kinase Src42A 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative 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 granulosus tyrosine kinase|tyrosine protein kinase Fyn 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
Loa Loa (eye worm) SRC-1 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
Brugia malayi protein-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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative 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 3'partial|tyrosine protein kinase Fgr 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
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 granulosus tyrosine protein kinase Src42A 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 Fyn 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 granulosus tyrosine protein kinase HCK 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 lyn lyn a protein tyrosine kinase lymphocyte specific protein 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 granulosus tyrosine protein kinase Src64B 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
Echinococcus multilocularis tyrosine protein kinase Fyn 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 Fyn 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
Schistosoma mansoni tyrosine kinase 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 granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative 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 granulosus tyrosine protein kinase Btk29A 0.0011 0.1118 0.1118
Onchocerca volvulus 0.0007 0 0.5
Echinococcus multilocularis Immunoglobulin 0.0011 0.1108 0.1108
Echinococcus granulosus Immunoglobulin 0.0011 0.1108 0.1108
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.0539 0.0539
Schistosoma mansoni tyrosine kinase 0.0046 1 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.1108 0.1108
Echinococcus granulosus tyrosine protein kinase Blk 0.0042 0.8882 0.8882
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0539 0.0539
Loa Loa (eye worm) hypothetical protein 0.0011 0.1108 0.1108
Echinococcus granulosus NCK adaptor protein 0.0009 0.0539 0.0539
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0539 0.0539
Echinococcus granulosus tyrosine protein kinase Lyn 0.0046 1 1
Entamoeba histolytica protein kinase, putative 0.0038 0.7735 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.1108 0.1108
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.1108 0.1108
Echinococcus multilocularis tyrosine protein kinase Blk 0.0042 0.8882 0.8882
Schistosoma mansoni tyrosine kinase 0.0011 0.1118 0.1118
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0539 0.0539
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.1108 0.1108
Schistosoma mansoni nck2/grb4 0.0009 0.0539 0.0539
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.1108 0.1108
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0046 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.1108 0.1108
Loa Loa (eye worm) hypothetical protein 0.0011 0.1108 0.1108
Echinococcus multilocularis Immunoglobulin 0.0011 0.1108 0.1108
Echinococcus granulosus tyrosine protein kinase Src42A 0.0046 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0046 1 1
Loa Loa (eye worm) SRC-1 0.0046 1 1
Onchocerca volvulus 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.1108 0.1108
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 1 1
Echinococcus multilocularis neuroglian 0.0014 0.1832 0.1832
Brugia malayi protein-tyrosine kinase 0.0042 0.8882 0.8882
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0046 1 1
Schistosoma mansoni tyrosine kinase 0.0011 0.1118 0.1118
Echinococcus multilocularis NCK adaptor protein 0.0009 0.0539 0.0539
Schistosoma mansoni adapter molecule crk 0.0009 0.0539 0.0539
Loa Loa (eye worm) TK protein kinase 0.0042 0.8882 0.8882
Schistosoma mansoni cell adhesion molecule 0.0015 0.2032 0.2032
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.1108 0.1108
Echinococcus granulosus twitchin 0.0014 0.1832 0.1832
Loa Loa (eye worm) hypothetical protein 0.0009 0.0539 0.0539
Schistosoma mansoni vesicular amine transporter 0.0011 0.1108 0.1108
Echinococcus multilocularis tyrosine protein kinase HCK 0.0038 0.7735 0.7735
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0042 0.8882 0.8882
Loa Loa (eye worm) hypothetical protein 0.0018 0.2756 0.2756
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0046 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0042 0.8882 0.8882
Echinococcus granulosus neuroglian 0.0014 0.1832 0.1832
Echinococcus granulosus tyrosine protein kinase HCK 0.0038 0.7735 0.7735
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.2032 0.2032
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.8882 0.8882
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.0539 0.0539
Echinococcus granulosus c src tyrosine kinase 0.0011 0.1118 0.1118
Schistosoma mansoni tyrosine kinase 0.0009 0.0501 0.0501
Echinococcus granulosus tyrosine protein kinase Src64B 0.0046 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.0539 0.0539
Loa Loa (eye worm) hypothetical protein 0.0018 0.2756 0.2756
Loa Loa (eye worm) hypothetical protein 0.0015 0.2032 0.2032
Echinococcus multilocularis c src tyrosine kinase 0.0011 0.1118 0.1118
Echinococcus granulosus roundabout 2 0.0018 0.2756 0.2756
Brugia malayi Tyrosine-protein kinase abl-1 0.0011 0.1118 0.1118
Brugia malayi hypothetical protein 0.0011 0.1108 0.1108
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 1 1
Onchocerca volvulus 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0046 1 1
Echinococcus multilocularis roundabout 2 0.0018 0.2756 0.2756
Loa Loa (eye worm) TK protein kinase 0.0038 0.7735 0.7735
Echinococcus granulosus defective proboscis extension response 0.0011 0.1108 0.1108
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.0539 0.0539
Onchocerca volvulus 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5
Echinococcus granulosus tyrosine kinase 0.0042 0.8882 0.8882
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.8302 0.8302
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.8302 0.8302
Schistosoma mansoni tyrosine kinase 0.0046 1 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.0539 0.0539
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0046 1 1
Brugia malayi Fibronectin type III domain containing protein 0.0011 0.1108 0.1108
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0539 0.0539
Onchocerca volvulus 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0046 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0011 0.1118 0.1118
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0046 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0011 0.1118 0.1118
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0017 0.2612 0.2612
Schistosoma mansoni nephrin 0.0014 0.1832 0.1832
Echinococcus multilocularis tyrosine protein kinase Abl 0.0011 0.1118 0.1118
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0539 0.0539
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.2612 0.2612

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29.9 nM Luciferase-Based Assay BINDINGDB. No reference
IC50 (binding) = 29.9 nM Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay PATENT. No reference
IC50 (binding) = 1850 nM BindingDB_Patents: Luciferase-Based Assay. Testing of inhibition of kinases in vitro using luciferase-based assay from KinaseGlo, Promega Corp. ChEMBL. No reference
IC50 (binding) = 1850 nM Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay PATENT. 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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