Detailed information for compound 405655

Basic information

Technical information
  • TDR Targets ID: 405655
  • Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-ami no-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diami nomethylideneamino)pentanoyl]amino]hexanoyl]a mino]hexanoyl]amino]-3-(4-hydroxyphenyl)propa noyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diamin omethylideneamino)-1-[[(2S)-5-(diaminomethyli deneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2- yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan -2-yl]amino]-5-oxopentanoic acid
  • MW: 1290.56 | Formula: C56H103N23O12
  • H donors: 22 H acceptors: 12 LogP: -9.49 Rotable bonds: 58
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCN)CCCN=C(N)N)CCCN=C(N)N)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)N)CCCCN)CCCCN)Cc1ccc(cc1)O
  • InChi: 1S/C56H103N23O12/c57-25-5-1-13-36(45(62)83)72-47(85)40(17-10-30-70-55(65)66)75-50(88)41(18-11-31-71-56(67)68)76-52(90)42(23-24-44(81)82)78-49(87)38(15-3-7-27-59)77-53(91)43(32-33-19-21-34(80)22-20-33)79-51(89)39(16-4-8-28-60)74-48(86)37(14-2-6-26-58)73-46(84)35(61)12-9-29-69-54(63)64/h19-22,35-43,80H,1-18,23-32,57-61H2,(H2,62,83)(H,72,85)(H,73,84)(H,74,86)(H,75,88)(H,76,90)(H,77,91)(H,78,87)(H,79,89)(H,81,82)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
  • InChiKey: ZXTQHXWZPZAIEV-GMIRWQTLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid
  • (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-guanidino-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-5-[[(1S)-1-[[[(1S)-1-[[[(1S)-5-amino-1-carbamoylpentyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-oxomethyl]-4-guanidinobutyl]amino]-5-oxopentanoic acid
  • (4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1,6-bis(azanyl)-1-oxo-hexan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-5-oxo-pentanoic acid
  • (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-5-keto-valeric acid
  • (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxo-hexan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-5-oxo-pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Gallus gallus Myosin light chain kinase, smooth muscle Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus serine:threonine protein kinase Get druggable targets OG5_133428 All targets in OG5_133428
Echinococcus granulosus myosin light chain kinase smooth muscle Get druggable targets OG5_133428 All targets in OG5_133428
Echinococcus multilocularis myosin light chain kinase, smooth muscle Get druggable targets OG5_133428 All targets in OG5_133428
Echinococcus multilocularis serine:threonine protein kinase Get druggable targets OG5_133428 All targets in OG5_133428
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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3188 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0 0.5
Echinococcus granulosus myosin light chain kinase smooth muscle 0.0294 0.0762 0.0762
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3188 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3188 1 1
Entamoeba histolytica hypothetical protein, conserved 0.3188 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3188 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3188 1 1
Brugia malayi MAP kinase sur-1 0.0056 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3188 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3188 1 1
Giardia lamblia Rrm3p helicase 0.3188 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.3188 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3188 1 1
Echinococcus multilocularis myosin light chain kinase, smooth muscle 0.0294 0.0762 0.0762
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3188 1 1
Echinococcus multilocularis serine:threonine protein kinase 0.0294 0.0762 0.0762
Echinococcus granulosus serine:threonine protein kinase 0.0294 0.0762 0.0762
Schistosoma mansoni hypothetical protein 0.3188 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.87 uM Inhibitory activity against MLCK (smooth muscle myosin light chain kinase) ChEMBL. 10072688
IC50 (binding) = 0.87 uM Inhibitory activity against MLCK (smooth muscle myosin light chain kinase) ChEMBL. 10072688
IC50 (binding) > 200 uM Inhibitory activity against CaMPKII (Calcium/calmodulin-dependent protein kinase type II) ChEMBL. 10072688
IC50 (binding) > 200 uM Inhibitory activity against CaMPKII (Calcium/calmodulin-dependent protein kinase type II) ChEMBL. 10072688
Ratio (binding) > 230 Ratio of the inhibitory concentrations against CaMPKII and MLCK. IC50 (CaMPKII ) / IC50 (MLCK). ChEMBL. 10072688

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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