Detailed information for compound 406975

Basic information

Technical information
  • TDR Targets ID: 406975
  • Name: 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[ (2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylide neamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin -1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxo pentan-2-yl]amino]-1-oxopentan-2-yl]-methylam ino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methy l-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan -2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-me thylamino]-4-oxobutanoic acid
  • MW: 1066.29 | Formula: C49H87N13O13
  • H donors: 11 H acceptors: 13 LogP: -0.4 Rotable bonds: 43
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC[C@H](N(C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C(=O)CCC(=O)O)C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC)CCCN=C(N)N)[C@H](CC)C
  • InChi: 1S/C49H87N13O13/c1-12-18-32(43(70)57-39(28(7)13-2)45(72)55-31(19-16-23-53-49(50)51)47(74)62-24-17-20-33(62)42(69)52-15-4)61(11)48(75)41(30(9)63)59-46(73)40(29(8)14-3)58-44(71)38(27(5)6)56-34(64)25-54-35(65)26-60(10)36(66)21-22-37(67)68/h27-33,38-41,63H,12-26H2,1-11H3,(H,52,69)(H,54,65)(H,55,72)(H,56,64)(H,57,70)(H,58,71)(H,59,73)(H,67,68)(H4,50,51,53)/t28-,29-,30+,31-,32-,33-,38-,39-,40+,41-/m0/s1
  • InChiKey: SPZDYKYGAWLXIJ-TWGZYFCESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[[2-[[(1S)-1-[[(1R,2S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]-methyl-carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]-4-oxo-butanoic acid
  • 4-[[2-[[2-[[(1S)-1-[[[(1R,2S)-1-[[[(1S,2R)-1-[[[(1S)-1-[[[(1S,2S)-1-[[[(1S)-1-[[(2S)-2-(ethylcarbamoyl)-1-pyrrolidinyl]-oxomethyl]-4-guanidinobutyl]amino]-oxomethyl]-2-methylbutyl]amino]-oxomethyl]butyl]-methylamino]-oxomethyl]-2-hydroxypropyl]amino]-oxomethyl]-2-methylbutyl]amino]-oxomethyl]-2-methylpropyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-4-oxobutanoic acid
  • 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-pentan-2-yl]-methyl-amino]-3-hydroxy-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]-4-oxo-butanoic acid
  • 4-[[2-[[2-[[(1S)-1-[[(1R,2S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]-methyl-carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]-methyl-amino]-4-keto-butyric acid
  • 4-[[2-[[2-[[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-pentan-2-yl]-methyl-amino]-3-hydroxy-1-oxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]-4-oxo-butanoic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Helix-hairpin-helix motif family protein 0.0066 0.1808 0.1808
Echinococcus granulosus dna repair endonuclease xpf 0.0082 0.2479 0.5592
Echinococcus multilocularis thyroid hormone receptor alpha 0.0152 0.528 1
Echinococcus multilocularis flap endonuclease 1 0.0059 0.1534 0.2905
Plasmodium vivax DNA repair endonuclease, putative 0.0082 0.2479 0.4111
Giardia lamblia Rrm3p helicase 0.0123 0.4134 1
Loa Loa (eye worm) ERCC4 domain-containing protein 0.0082 0.2479 0.2582
Entamoeba histolytica DNA repair endonuclease, putative 0.0082 0.2479 0.3634
Schistosoma mansoni DNA repair endonuclease xp-f / mei-9 / rad1 0.0082 0.2479 0.4695
Schistosoma mansoni flap endonuclease-1 0.0053 0.1305 0.2471
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0123 0.4134 1
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.96 0.96
Toxoplasma gondii ERCC4 domain-containing protein 0.0082 0.2479 0.4111
Trichomonas vaginalis nuclease Rad1 0.0082 0.2479 0.3634
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0123 0.4134 1
Brugia malayi Flap endonuclease-1 0.0059 0.1534 0.1534
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0059 0.1534 0.1206
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0 0.5
Entamoeba histolytica DNA excision repair protein, putative 0.0116 0.3833 0.8841
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0131 0.4432 0.8394
Echinococcus multilocularis DNA excision repair protein ERCC 1 0.0116 0.3833 0.7259
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0123 0.4134 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0123 0.4134 1
Schistosoma mansoni hypothetical protein 0.0123 0.4134 0.783
Plasmodium falciparum ERCC1 nucleotide excision repair protein, putative 0.0116 0.3833 1
Schistosoma mansoni thyroid hormone receptor 0.0152 0.528 1
Echinococcus granulosus DNA excision repair protein ERCC 1 0.0116 0.3833 0.8647
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0059 0.1534 0.1206
Onchocerca volvulus Bile acid receptor homolog 0.0021 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0123 0.4134 1
Schistosoma mansoni thyroid hormone receptor 0.0152 0.528 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0123 0.4134 0.783
Trichomonas vaginalis excision repair cross-complementing 1 ercc1, putative 0.0116 0.3833 0.8841
Loa Loa (eye worm) helix-hairpin-helix domain-containing protein family protein 0.0116 0.3833 0.3992
Brugia malayi ERCC4 domain containing protein 0.0082 0.2479 0.2479
Schistosoma mansoni excision repair cross-complementing 1 ercc1 0.0116 0.3833 0.7259
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0123 0.4134 1
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.96 0.96
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.4134 1
Onchocerca volvulus 0.0021 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0123 0.4134 1
Plasmodium falciparum DNA repair endonuclease, putative 0.0072 0.2074 0.2352
Echinococcus multilocularis dna repair endonuclease xpf 0.0082 0.2479 0.4695
Schistosoma mansoni hypothetical protein 0.0131 0.4432 0.8394
Plasmodium vivax ERCC1 nucleotide excision repair protein, putative 0.0116 0.3833 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0123 0.4134 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.9552 0.995
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0123 0.4134 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0259 0.96 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0 0.5
Loa Loa (eye worm) flap endonuclease-1 0.0059 0.1534 0.1597
Echinococcus granulosus flap endonuclease 1 0.0059 0.1534 0.346
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0123 0.4134 0.9327
Toxoplasma gondii DNA repair protein rad10 subfamily protein 0.0116 0.3833 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0131 0.4432 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.45 nM In vitro inhibitory concentration of the compound against HMVE cell migration was determined ChEMBL. 15828822
IC50 (functional) = 10 nM In vitro inhibitory concentration of the compound against HMVEC endothelial tube formation was determined; 10 - 5.0 nM ChEMBL. 15828822

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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