Detailed information for compound 504303

Basic information

Technical information
  • TDR Targets ID: 504303
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methy lpentanoyl]amino]propanoyl]amino]-4-methylsul fanylbutanoyl]amino]-3-phenylpropanoyl]amino] -6-aminohexanoyl]amino]-3-hydroxypropanoyl]am ino]-3-methylbutanoyl]amino]-N-[(2S)-1,6-diam ino-1-oxohexan-2-yl]butanediamide
  • MW: 1078.33 | Formula: C49H83N13O12S
  • H donors: 14 H acceptors: 12 LogP: -1.67 Rotable bonds: 46
    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)CC(=O)N)C(C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)C)C)CCSC)Cc1ccccc1
  • InChi: 1S/C49H83N13O12S/c1-8-28(4)40(55-30(6)64)49(74)54-29(5)42(67)57-34(20-23-75-7)44(69)59-35(24-31-16-10-9-11-17-31)45(70)58-33(19-13-15-22-51)43(68)61-37(26-63)47(72)62-39(27(2)3)48(73)60-36(25-38(52)65)46(71)56-32(41(53)66)18-12-14-21-50/h9-11,16-17,27-29,32-37,39-40,63H,8,12-15,18-26,50-51H2,1-7H3,(H2,52,65)(H2,53,66)(H,54,74)(H,55,64)(H,56,71)(H,57,67)(H,58,70)(H,59,69)(H,60,73)(H,61,68)(H,62,72)/t28-,29-,32-,33-,34-,35-,36-,37-,39-,40-/m0/s1
  • InChiKey: SYHFFGBHOOWETL-FCVRBATRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-5-amino-1-carbamoyl-pentyl]butanediamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-6-amino-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-N-[(1S)-5-amino-1-carbamoylpentyl]butanediamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(2S)-1,6-bis(azanyl)-1-oxo-hexan-2-yl]butanediamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-5-amino-1-carbamoyl-pentyl]succinamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(2S)-1,6-diamino-1-oxo-hexan-2-yl]butanediamide

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
Trypanosoma cruzi metacaspase, putative 0.0043 0.2008 1
Entamoeba histolytica hypothetical protein 0.0073 0.4264 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2353 0.1138
Entamoeba histolytica hypothetical protein 0.0073 0.4264 1
Brugia malayi Cell death protein 3 precursor 0.0084 0.5089 0.5089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2353 0.1138
Trypanosoma cruzi metacaspase 5, putative 0.0043 0.2008 1
Echinococcus multilocularis tar DNA binding protein 0.0066 0.3759 0.3584
Onchocerca volvulus 0.0148 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2008 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.4264 0.4462
Brugia malayi hypothetical protein 0.0073 0.4264 0.4264
Plasmodium falciparum metacaspase 1 0.0043 0.2008 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2353 0.1138
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3759 0.3584
Echinococcus multilocularis caspase 8 0.0043 0.2008 0.0538
Trypanosoma brucei metacaspase 0.0043 0.2008 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0043 0.2008 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2353 0.1138
Echinococcus granulosus caspase 0.0114 0.7446 1
Plasmodium vivax metacaspase 1, putative 0.0043 0.2008 1
Trypanosoma brucei Metacaspase-4 0.0043 0.2008 1
Echinococcus granulosus caspase 2 0.0084 0.5089 0.5898
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.1699 0.1699
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2353 0.1138
Loa Loa (eye worm) hypothetical protein 0.0043 0.2008 0.1394
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Trypanosoma brucei metacaspase MCA2 0.0043 0.2008 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0043 0.2008 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3759 0.3584
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.1699 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.3759 0.328
Loa Loa (eye worm) hypothetical protein 0.0039 0.1699 0.1061
Echinococcus multilocularis caspase 2 0.0084 0.5089 0.5898
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1699 0.7612
Loa Loa (eye worm) hypothetical protein 0.0084 0.5089 0.4712
Schistosoma mansoni hypothetical protein 0.004 0.1781 0.0143
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0043 0.2008 0.2008
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3759 0.3584
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2008 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.2008 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3759 0.3584
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2353 0.1766
Trypanosoma cruzi metacaspase, putative 0.0043 0.2008 1
Trypanosoma brucei metacaspase 5, putative 0.0043 0.2008 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1699 0.7612
Echinococcus multilocularis apoptotic protease activating factor 1 0.004 0.1781 0.0143
Schistosoma mansoni caspase-7 (C14 family) 0.0114 0.7446 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2353 0.2353
Brugia malayi RNA binding protein 0.0066 0.3759 0.3759
Brugia malayi hypothetical protein 0.004 0.1781 0.1781
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Loa Loa (eye worm) TAR-binding protein 0.0066 0.3759 0.328
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0043 0.2008 1
Echinococcus granulosus tar DNA binding protein 0.0066 0.3759 0.3584
Trypanosoma brucei metacaspase MCA3 0.0043 0.2008 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Trypanosoma cruzi metacaspase, putative 0.0043 0.2008 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2353 0.1138
Echinococcus multilocularis caspase 3 0.0071 0.4139 0.4245
Loa Loa (eye worm) hypothetical protein 0.004 0.1781 0.115
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.3759 0.3759
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0114 0.7446 1
Echinococcus multilocularis caspase 0.0114 0.7446 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni caspase-3 (C14 family) 0.0114 0.7446 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Trypanosoma cruzi metacaspase, putative 0.0043 0.2008 1
Schistosoma mansoni caspase-7 (C14 family) 0.0084 0.5089 0.5898
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.4264 0.4462
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.3759 0.3584
Entamoeba histolytica hypothetical protein 0.0073 0.4264 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0114 0.7446 1
Echinococcus granulosus caspase 3 0.0071 0.4139 0.4245
Brugia malayi hypothetical protein 0.0026 0.0713 0.0713
Entamoeba histolytica hypothetical protein 0.0073 0.4264 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2008 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.2008 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.1699 0.7612
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0043 0.2008 0.0538
Brugia malayi TAR-binding protein 0.0066 0.3759 0.3759
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2008 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2008 1
Trypanosoma cruzi metacaspase 5, putative 0.0043 0.2008 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2353 0.1138
Schistosoma mansoni hypothetical protein 0.0073 0.4264 0.4462
Leishmania major metacaspase, putative 0.0043 0.2008 1
Echinococcus granulosus apoptotic protease activating factor 1 0.004 0.1781 0.0143
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.2008 1
Plasmodium falciparum metacaspase-like protein 0.0043 0.2008 1
Onchocerca volvulus Cell death protein 3 homolog 0.0084 0.5089 0.4025
Loa Loa (eye worm) RNA binding protein 0.0066 0.3759 0.328
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.1699 0.7612
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.4264 0.4462
Echinococcus granulosus caspase 8 0.0043 0.2008 0.0538

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 19 % Displacement of biotinylated CLIP peptide from H-2Aq (unknown origin) expressed in M12Q 14-7 cells at 28 uM ChEMBL. 17425295
Inhibition (binding) = 32 % Displacement of biotinylated CLIP peptide from H-2Aq (unknown origin) expressed in M12Q 14-7 cells at 83 uM ChEMBL. 17425295
Inhibition (binding) = 50 % Displacement of biotinylated CLIP peptide from H-2Aq (unknown origin) expressed in M12Q 14-7 cells at 250 uM ChEMBL. 17425295

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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