Detailed information for compound 269536

Basic information

Technical information
  • TDR Targets ID: 269536
  • Name: 3-[2-[[3-(3-amino-3-oxopropyl)-1H-indol-2-yl] disulfanyl]-1H-indol-3-yl]propanamide
  • MW: 438.566 | Formula: C22H22N4O2S2
  • H donors: 4 H acceptors: 2 LogP: 3.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CCc1c(SSc2[nH]c3c(c2CCC(=O)N)cccc3)[nH]c2c1cccc2
  • InChi: 1S/C22H22N4O2S2/c23-19(27)11-9-15-13-5-1-3-7-17(13)25-21(15)29-30-22-16(10-12-20(24)28)14-6-2-4-8-18(14)26-22/h1-8,25-26H,9-12H2,(H2,23,27)(H2,24,28)
  • InChiKey: HMHMZJJRNBZGQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-[[3-(3-amino-3-oxo-propyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanamide
  • 3-[2-[[3-(3-azanyl-3-oxo-propyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanamide
  • 3-[2-[[3-(3-amino-3-keto-propyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propionamide
  • 1 H-indole-3-alkanamide deriv. 10e

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References
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
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase HCK 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 epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
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 Src64B 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
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Src42A 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
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase HCK 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 IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, 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
Entamoeba histolytica protein kinase, putative 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
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase 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
Loa Loa (eye worm) TK protein kinase 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_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase Src42A 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 FGR, putative 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, 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 multilocularis tyrosine protein kinase Fyn 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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
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_128597 All targets in OG5_128597
Echinococcus multilocularis 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
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Fgr 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 granulosus tyrosine protein kinase Blk 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
Loa Loa (eye worm) hypothetical protein 0.0301 0.1075 0.1705
Loa Loa (eye worm) hypothetical protein 0.1562 0.6256 1
Echinococcus granulosus ryanodine receptor 44f 0.2003 0.8066 1
Schistosoma mansoni tyrosine kinase 0.0059 0.0078 0.0051
Brugia malayi Protein kinase domain containing protein 0.0059 0.0078 0.0069
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0009 0.0012
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0046 0.0028 0.0034
Brugia malayi MIR domain containing protein 0.0166 0.0517 0.0508
Echinococcus granulosus ryanodine receptor 44f 0.1562 0.6256 0.7756
Schistosoma mansoni ryanodine receptor related 0.2473 1 1
Echinococcus granulosus tyrosine kinase 0.0042 0.0009 0.0012
Echinococcus multilocularis tyrosine protein kinase Srms 0.0042 0.0009 0.0012
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0059 0.0078 0.0097
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0046 0.0028 0.0034
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0892 0.3501 0.5
Echinococcus granulosus microtubule associated protein 2 0.0825 0.3227 0.4001
Echinococcus multilocularis insulin receptor 0.0059 0.0078 0.0097
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0166 0.0517 0.0491
Echinococcus granulosus tyrosine protein kinase Blk 0.0042 0.0009 0.0012
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0756 0.2944 0.2924
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0046 0.0028 0.0034
Loa Loa (eye worm) TK/INSR protein kinase 0.0059 0.0078 0.011
Trichomonas vaginalis mannosyltransferase 1, putative 0.0166 0.0517 0.5
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0286 0.101 0.0985
Schistosoma mansoni tyrosine kinase 0.0096 0.023 0.0203
Brugia malayi cation channel family protein 0.1057 0.4182 0.4176
Schistosoma mansoni tyrosine kinase 0.0059 0.0078 0.0051
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0301 0.1075 0.105
Echinococcus granulosus tyrosine protein kinase Src64B 0.0046 0.0028 0.0034
Schistosoma mansoni tyrosine kinase 0.0181 0.0582 0.0556
Schistosoma mansoni hypothetical protein 0.061 0.2343 0.2322
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0046 0.0028 0.0034
Echinococcus multilocularis 0.0056 0.0066 0.0081
Brugia malayi SRC-1 0.0046 0.0028 0.0018
Loa Loa (eye worm) hypothetical protein 0.0471 0.1771 0.282
Loa Loa (eye worm) hypothetical protein 0.0451 0.1691 0.2692
Echinococcus multilocularis epidermal growth factor receptor 0.0181 0.0582 0.0721
Echinococcus granulosus epidermal growth factor receptor 0.0098 0.024 0.0297
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0046 0.0028 0.0034
Loa Loa (eye worm) ryanodine receptor 0.0924 0.3633 0.5802
Schistosoma mansoni tyrosine kinase 0.0098 0.024 0.0212
Echinococcus multilocularis ryanodine receptor 44f 0.1562 0.6256 0.7756
Leishmania major hypothetical protein, conserved 0.0606 0.2328 0.5
Entamoeba histolytica MIR domain protein 0.0166 0.0517 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0042 0.0009 0.0012
Schistosoma mansoni microtubule-associated protein tau 0.0825 0.3227 0.3208
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0028 0.0034
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0028 0.0034
Echinococcus multilocularis ryanodine receptor 44f 0.2003 0.8066 1
Onchocerca volvulus 0.0166 0.0517 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0046 0.0028 0.0034
Echinococcus multilocularis expressed protein 0.0446 0.1671 0.2071
Loa Loa (eye worm) TK/EGFR protein kinase 0.0181 0.0582 0.0917
Schistosoma mansoni tyrosine kinase 0.0098 0.024 0.0212
Loa Loa (eye worm) SRC-1 0.0046 0.0028 0.0029
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0028 0.0034
Echinococcus granulosus stromal cell derived factor 2 0.0166 0.0517 0.0641
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0046 0.0028 0.0034
Echinococcus granulosus insulin receptor 0.0059 0.0078 0.0097
Echinococcus granulosus epidermal growth factor receptor 0.0181 0.0582 0.0721
Schistosoma mansoni tyrosine kinase 0.0096 0.023 0.0203
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0046 0.0028 0.0034
Echinococcus multilocularis microtubule associated protein 2 0.0825 0.3227 0.4001
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0042 0.0009 0.0012
Echinococcus multilocularis stromal cell derived factor 2 0.0166 0.0517 0.0641
Echinococcus granulosus tyrosine protein kinase Lyn 0.0046 0.0028 0.0034
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0028 0.0034
Loa Loa (eye worm) MIR domain-containing protein 0.0166 0.0517 0.0813
Schistosoma mansoni tyrosine kinase 0.0096 0.023 0.0203
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0028 0.0034
Loa Loa (eye worm) ryanodine receptor 0.0584 0.2235 0.3564
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0892 0.3501 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0059 0.0078 0.0097
Echinococcus multilocularis epidermal growth factor receptor 0.0098 0.024 0.0297
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0028 0.0034
Echinococcus granulosus expressed protein 0.0446 0.1671 0.2071
Brugia malayi Furin-like cysteine rich region family protein 0.0181 0.0582 0.0573
Echinococcus granulosus tyrosine protein kinase Src42A 0.0046 0.0028 0.0034
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0098 0.024 0.0297

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 uM Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src. ChEMBL. 7510340
IC50 (binding) = 1.5 uM Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src. ChEMBL. 7510340
IC50 (binding) = 16 uM Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR) ChEMBL. 7510340
IC50 (binding) = 16 uM Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR) ChEMBL. 7510340

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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