Detailed information for compound 377184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1866 | Formula: C81H124N24O27
  • H donors: 26 H acceptors: 27 LogP: -13.25 Rotable bonds: 79
    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[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)O)CO)CC(=O)OCc1ccccc1[N+](=O)[O-])CCCC)Cc1nc[nH]c1)CCC(=O)N)CCCN=C(N)N)CCC(=O)O)Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)N)CCC(=O)O)C)C)C
  • InChi: 1S/C81H124N24O27/c1-6-7-22-50(71(119)102-58(78(126)103-59(39-106)80(128)129)37-64(113)132-40-47-20-11-12-25-60(47)105(130)131)97-77(125)57(36-48-38-88-41-90-48)101-74(122)53(26-29-61(85)108)98-70(118)52(24-17-34-89-81(86)87)96-73(121)54(27-30-62(109)110)99-76(124)56(35-46-18-9-8-10-19-46)100-72(120)51(23-14-16-33-83)94-68(116)44(4)92-66(114)42(2)91-67(115)43(3)93-79(127)65(45(5)107)104-75(123)55(28-31-63(111)112)95-69(117)49(84)21-13-15-32-82/h8-12,18-20,25,38,41-45,49-59,65,106-107H,6-7,13-17,21-24,26-37,39-40,82-84H2,1-5H3,(H2,85,108)(H,88,90)(H,91,115)(H,92,114)(H,93,127)(H,94,116)(H,95,117)(H,96,121)(H,97,125)(H,98,118)(H,99,124)(H,100,120)(H,101,122)(H,102,119)(H,103,126)(H,104,123)(H,109,110)(H,111,112)(H,128,129)(H4,86,87,89)/t42-,43-,44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58?,59-,65-/m0/s1
  • InChiKey: LVIHAQNHGYGZIV-VVEBCJOZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni microtubule-associated protein tau 0.0688 0.6222 0.6885
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0071 0.0346 0.0301
Schistosoma mansoni enhancer of polycomb 0.0163 0.1226 0.1315
Echinococcus multilocularis hepatoma derived growth factor protein 0.007 0.0336 0.029
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0336 0.5
Onchocerca volvulus 0.027 0.2242 1
Echinococcus multilocularis PWWP domain containing protein 2A 0.007 0.0336 0.029
Brugia malayi PHD-finger family protein 0.0093 0.056 0.0553
Giardia lamblia PHD finger protein 15 0.0267 0.2217 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0336 0.5
Brugia malayi Bromodomain containing protein 0.027 0.2242 0.2364
Loa Loa (eye worm) hypothetical protein 0.0093 0.056 0.1055
Plasmodium falciparum phd finger protein, putative 0.0267 0.2217 1
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.007 0.0336 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0267 0.2217 1
Echinococcus multilocularis E3 ubiquitin protein ligase TRIM33 0.0237 0.1926 0.1888
Echinococcus multilocularis enhancer of polycomb 0.0163 0.1226 0.1185
Onchocerca volvulus Alhambra homolog 0.0267 0.2217 0.9869
Schistosoma mansoni hypothetical protein 0.007 0.0336 0.0322
Echinococcus granulosus enhancer of polycomb 0.0163 0.1226 0.1185
Trypanosoma cruzi transcription elongation factor s-II, putative 0.007 0.0336 0.5
Plasmodium vivax hypothetical protein, conserved 0.0087 0.0503 0.2269
Echinococcus granulosus enhancer of polycomb 0.0163 0.1226 0.1185
Echinococcus multilocularis peregrin 0.1084 1 1
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0071 0.0346 0.0301
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.1647 0.3287
Toxoplasma gondii hypothetical protein 0.007 0.0336 0.1514
Schistosoma mansoni SET domain protein 0.0077 0.0403 0.0398
Echinococcus multilocularis enhancer of polycomb 0.0163 0.1226 0.1185
Entamoeba histolytica hypothetical protein 0.007 0.0336 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0267 0.2217 1
Echinococcus granulosus E3 ubiquitin protein ligase TRIM33 0.0237 0.1926 0.1888
Brugia malayi hypothetical protein 0.007 0.0336 0.0311
Loa Loa (eye worm) hypothetical protein 0.007 0.0336 0.0594
Loa Loa (eye worm) jmjC domain-containing protein 0.018 0.1385 0.275
Brugia malayi jmjC domain containing protein 0.018 0.1385 0.1441
Leishmania major hypothetical protein, conserved 0.007 0.0336 0.5
Loa Loa (eye worm) hypothetical protein 0.027 0.2242 0.4511
Brugia malayi PWWP domain containing protein 0.007 0.0336 0.0311
Echinococcus granulosus hepatoma derived growth factor protein 0.007 0.0336 0.029
Echinococcus granulosus microtubule associated protein 2 0.0688 0.6222 0.6205
Schistosoma mansoni hypothetical protein 0.007 0.0336 0.0322
Loa Loa (eye worm) hypothetical protein 0.055 0.4914 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0087 0.0503 0.2269
Brugia malayi Bromodomain containing protein 0.1014 0.9335 1
Onchocerca volvulus 0.0236 0.192 0.8307
Loa Loa (eye worm) hypothetical protein 0.0267 0.2217 0.446
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0087 0.0503 1
Echinococcus granulosus expressed protein 0.0372 0.3214 0.3183
Plasmodium vivax hypothetical protein, conserved 0.0267 0.2217 1
Echinococcus multilocularis PWWP domain containing protein 2A 0.007 0.0336 0.029
Schistosoma mansoni enhancer of polycomb 0.0163 0.1226 0.1315
Schistosoma mansoni enhancer of polycomb 0.0163 0.1226 0.1315
Echinococcus multilocularis microtubule associated protein 2 0.0688 0.6222 0.6205
Brugia malayi F/Y-rich N-terminus family protein 0.0094 0.0571 0.0564
Schistosoma mansoni hepatoma derived growth factor 0.007 0.0336 0.0322
Schistosoma mansoni phd finger protein 0.0103 0.0655 0.0678
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0981 0.9016 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0267 0.2217 0.2181
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.018 0.1385 0.1345
Brugia malayi Pre-SET motif family protein 0.0207 0.1647 0.1723
Brugia malayi hypothetical protein 0.007 0.0336 0.0311
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.007 0.0336 0.5
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0087 0.0503 1
Schistosoma mansoni hypothetical protein 0.007 0.0336 0.0322
Schistosoma mansoni enhancer of polycomb 0.0163 0.1226 0.1315
Echinococcus granulosus PWWP domain containing protein 2A 0.007 0.0336 0.029
Echinococcus granulosus PHD finger protein rhinoceros 0.0267 0.2217 0.2181
Loa Loa (eye worm) PWWP domain-containing protein 0.007 0.0336 0.0594
Loa Loa (eye worm) PHD-finger family protein 0.0267 0.2217 0.446
Schistosoma mansoni transcription intermediary factor 1-related 0.0237 0.1926 0.2095
Echinococcus multilocularis expressed protein 0.0372 0.3214 0.3183
Brugia malayi AF-10 protein 0.0087 0.0503 0.0491
Brugia malayi PHD-finger family protein 0.0267 0.2217 0.2337
Trichomonas vaginalis conserved hypothetical protein 0.055 0.4914 1
Schistosoma mansoni hypothetical protein 0.0267 0.2217 0.242
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0087 0.0503 0.2269
Schistosoma mansoni hepatoma derived growth factor 0.007 0.0336 0.0322
Schistosoma mansoni hypothetical protein 0.0087 0.0503 0.0509
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0088 0.0514 0.0521
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.018 0.1385 0.1345
Echinococcus granulosus PWWP domain containing protein 2A 0.007 0.0336 0.029

Activities

Activity type Activity value Assay description Source Reference
k cat (binding) = 3.24 min-1 Michaelis-Menten parameter(Kcat) value of the compound for the incorporation of photo-labile caged moiety into a proximity to the active site ChEMBL. 12467607
Km (binding) = 1.13 mM Michaelis-Menten parameter(Km) value of the compound for the incorporation of photo-labile caged moiety into a proximity to the active site ChEMBL. 12467607
Photolysis (binding) = 0.29 Perfect off-state by site-specific incorporation of o-nitrobenzyl (o-NB) unit into RNase S' was determined before photolysis at 10 x E5 M/min ChEMBL. 12467607
Photolysis (binding) = 0.78 Perfect off-state by site-specific incorporation of o-nitrobenzyl (o-NB) unit into RNase S' was determined after photolysis at 10 x E5 M/min ChEMBL. 12467607

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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