Detailed information for compound 1514660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 572.691 | Formula: C34H40N2O6
  • H donors: 2 H acceptors: 3 LogP: 6.6 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC/C(=C\c1ccc(c(c1)OC)OC)/C(=O)N[C@H](C(=O)C(=O)NCCc1ccc(cc1)OC)Cc1ccccc1
  • InChi: 1S/C34H40N2O6/c1-5-6-12-27(21-26-15-18-30(41-3)31(23-26)42-4)33(38)36-29(22-25-10-8-7-9-11-25)32(37)34(39)35-20-19-24-13-16-28(40-2)17-14-24/h7-11,13-18,21,23,29H,5-6,12,19-20,22H2,1-4H3,(H,35,39)(H,36,38)/b27-21+/t29-/m0/s1
  • InChiKey: ZVZSRXVKWZRLLU-JGDSNHNJSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calpain 1, (mu/I) large subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus calpain A calpain 1, (mu/I) large subunit 714 aa 753 aa 31.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi DNA topoisomerase III, putative 0.0211 0.056 0.0734
Schistosoma mansoni heat shock protein 0.0093 0.0152 0.0429
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0211 0.056 0.1983
Echinococcus granulosus heat shock protein 0.0093 0.0152 0.0383
Schistosoma mansoni endoplasmin 0.0093 0.0152 0.0429
Leishmania major DNA topoisomerase ii 0.0478 0.1482 0.2393
Entamoeba histolytica DNA topoisomerase III, putative 0.0211 0.056 0.1983
Trypanosoma cruzi DNA topoisomerase III, putative 0.0211 0.056 0.0734
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.007 0.0048
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0689 0.2209 1
Loa Loa (eye worm) heat shock protein 90 0.0093 0.0152 0.0688
Brugia malayi Probable DNA topoisomerase II 0.0689 0.2209 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0478 0.1482 0.2393
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0211 0.056 0.229
Echinococcus multilocularis heat shock protein 90 0.0093 0.0152 0.0688
Schistosoma mansoni pyruvate dehydrogenase 0.0093 0.0152 0.0429
Trypanosoma cruzi DNA topoisomerase III, putative 0.0211 0.056 0.0734
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0211 0.056 0.2535
Trypanosoma brucei DNA topoisomerase III, putative 0.0211 0.056 0.0734
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0211 0.056 0.2327
Trypanosoma brucei DNA topoisomerase IA, putative 0.0211 0.056 0.0734
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0689 0.2209 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0093 0.0152 0.0383
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1705 0.5709 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0689 0.2209 1
Loa Loa (eye worm) hypothetical protein 0.0478 0.1482 0.671
Echinococcus multilocularis rho GTPase activating protein 20 0.0211 0.056 0.2535
Brugia malayi kinase, mitochondrial precursor 0.0093 0.0152 0.0429
Plasmodium falciparum DNA topoisomerase 2 0.0689 0.2209 0.2089
Chlamydia trachomatis DNA topoisomerase I 0.0211 0.056 0.0414
Trypanosoma brucei DNA topoisomerase III, putative 0.0211 0.056 0.0734
Loa Loa (eye worm) hypothetical protein 0.0093 0.0152 0.0688
Brugia malayi DNA topoisomerase III 0.0211 0.056 0.2327
Chlamydia trachomatis DNA gyrase subunit B 0.1934 0.65 0.6446
Mycobacterium ulcerans DNA topoisomerase I 0.0211 0.056 0.0414
Plasmodium vivax DNA topoisomerase 3, putative 0.0211 0.056 0.0414
Entamoeba histolytica DNA topoisomerase III, putative 0.0211 0.056 0.1983
Loa Loa (eye worm) TOPoisomerase family member 0.0689 0.2209 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0211 0.056 0.0734
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0689 0.2209 1
Giardia lamblia DNA topoisomerase II 0.0597 0.189 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0093 0.0152 0.0688
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0211 0.056 0.0414
Loa Loa (eye worm) hypothetical protein 0.0058 0.0034 0.0154
Toxoplasma gondii DNA topoisomerase 2, putative 0.0689 0.2209 0.3701
Brugia malayi Endoplasmin precursor 0.0093 0.0152 0.0429
Loa Loa (eye worm) hypothetical protein 0.0478 0.1482 0.671
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0689 0.2209 1
Brugia malayi heat shock protein 90 0.0093 0.0152 0.0429
Toxoplasma gondii DNA topoisomerase family protein 0.0211 0.056 0.0734
Leishmania major DNA topoisomerase III, putative 0.0211 0.056 0.0734
Loa Loa (eye worm) hypothetical protein 0.0066 0.006 0.0271
Schistosoma mansoni heat shock protein 0.0093 0.0152 0.0429
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0689 0.2209 1
Brugia malayi DNA topoisomerase III beta-1 0.0211 0.056 0.2327
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0093 0.0152 0.0688
Plasmodium falciparum DNA topoisomerase 3, putative 0.0211 0.056 0.0414
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0211 0.056 0.229
Schistosoma mansoni endoplasmin 0.0093 0.0152 0.0429
Brugia malayi GRF zinc finger family protein 0.0211 0.056 0.2327
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0478 0.1482 0.2393
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1016 0.3333 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0211 0.056 0.0734
Plasmodium vivax DNA topoisomerase II, putative 0.0689 0.2209 0.2089
Trypanosoma cruzi DNA topoisomerase II, putative 0.0478 0.1482 0.2393
Schistosoma mansoni DNA topoisomerase II 0.0689 0.2209 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0211 0.056 0.1282
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0689 0.2209 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0689 0.2209 1
Echinococcus multilocularis heat shock protein 0.0093 0.0152 0.0688
Leishmania major mitochondrial DNA topoisomerase II 0.1705 0.5709 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0211 0.056 0.2327
Entamoeba histolytica DNA topoisomerase II, putative 0.0689 0.2209 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0211 0.056 0.0734
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1705 0.5709 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0211 0.056 0.1983
Echinococcus granulosus heat shock protein 90 0.0093 0.0152 0.0383
Trypanosoma brucei DNA topoisomerase ii 0.1705 0.5709 1
Giardia lamblia DNA topoisomerase III 0.0211 0.056 0.2347
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0478 0.1482 0.2393
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.007 0.0048
Treponema pallidum DNA topoisomerase I (topA) 0.0211 0.056 0.0414
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.007 0.0317
Leishmania major DNA topoisomerase 1A 0.0211 0.056 0.0734
Loa Loa (eye worm) endoplasmin 0.0093 0.0152 0.0688
Loa Loa (eye worm) DNA topoisomerase III 0.0211 0.056 0.2535
Leishmania major DNA topoisomerase III, putative 0.0211 0.056 0.0734
Echinococcus multilocularis calpain A 0.0069 0.007 0.0317
Loa Loa (eye worm) calpain family protein 1 0.0066 0.006 0.0271
Giardia lamblia DNA topoisomerase III 0.0211 0.056 0.2347
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0211 0.056 0.2535
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1705 0.5709 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.38 uM Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry ChEMBL. 21504847

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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