Detailed information for compound 508922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1050.02 | Formula: C53H54Cl2N8O9S
  • H donors: 7 H acceptors: 7 LogP: 7.97 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(NCCCCC([C@@H](C(=O)N[C@H]1Cc2ccc3c(c2)[C@]24[C@@H](O3)Oc3c4cccc3c3cccc4c3c(c3oc(c5nc([C@@H](NC1=O)C(C)C)oc25)nc3Cl)c([nH]4)Cl)O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
  • InChi: 1S/C53H54Cl2N8O9S/c1-23(2)38-49-61-40-44(72-49)53-28-13-8-12-27(26-11-9-14-30-36(26)37(45(54)57-30)43-46(55)63-50(40)70-43)42(28)71-51(53)69-33-18-17-25(20-29(33)53)21-31(47(66)60-38)58-48(67)41(65)24(3)10-6-7-19-56-35(64)16-5-4-15-34-39-32(22-73-34)59-52(68)62-39/h8-9,11-14,17-18,20,23-24,31-32,34,38-39,41,51,57,65H,4-7,10,15-16,19,21-22H2,1-3H3,(H,56,64)(H,58,67)(H,60,66)(H2,59,62,68)/t24?,31-,32-,34-,38-,39-,41-,51-,53-/m0/s1
  • InChiKey: JMXCTFAAJSQSIY-ZQKOSHQGSA-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
Loa Loa (eye worm) hypothetical protein 0.0112 0.0301 0.0236
Loa Loa (eye worm) hypothetical protein 0.0204 0.0673 0.061
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0112 0.0301 0.365
Loa Loa (eye worm) hypothetical protein 0.0204 0.0673 0.061
Echinococcus granulosus expressed protein 0.0361 0.1304 1
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0112 0.0301 0.365
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0087 0.5
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0112 0.0301 0.0236
Brugia malayi sodium-independent organic anion transporter family protein 0.0204 0.0673 0.057
Loa Loa (eye worm) hypothetical protein 0.0112 0.0301 0.0236
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0087 0.5
Onchocerca volvulus 0.0204 0.0673 0.0384
Loa Loa (eye worm) hypothetical protein 0.0112 0.0301 0.0236
Onchocerca volvulus 0.0204 0.0673 0.0384
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0204 0.0673 0.061
Toxoplasma gondii transporter, major facilitator family protein 0.0204 0.0673 1
Brugia malayi secreted modular calcium-binding protein 1 0.0112 0.0301 0.0194
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0109 0.0835
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0112 0.0301 0.0194
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0112 0.0301 0.0194
Brugia malayi hypothetical protein 0.0428 0.1575 0.1482
Loa Loa (eye worm) hypothetical protein 0.0428 0.1575 0.1518
Brugia malayi hypothetical protein 0.0204 0.0673 0.057
Onchocerca volvulus 0.0204 0.0673 0.0384
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0112 0.0301 0.0194
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0112 0.0301 0.365
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0087 0.5
Brugia malayi sodium-independent organic anion transporter family protein 0.0204 0.0673 0.057
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0087 0.0666
Echinococcus multilocularis expressed protein 0.0361 0.1304 1
Echinococcus granulosus agrin 0.0112 0.0301 0.2306
Onchocerca volvulus Putative organic anion transporter 0.2518 1 1
Loa Loa (eye worm) hypothetical protein 0.0428 0.1575 0.1518
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0109 0.0694
Loa Loa (eye worm) hypothetical protein 0.0204 0.0673 0.061
Brugia malayi sodium-independent organic anion transporter family protein 0.0204 0.0673 0.057
Schistosoma mansoni follistatin 0.0112 0.0301 0.386
Loa Loa (eye worm) hypothetical protein 0.0204 0.0673 0.061
Onchocerca volvulus 0.0204 0.0673 0.0384
Echinococcus granulosus Solute carrier organic anion transporter family 0.0204 0.0673 0.516
Loa Loa (eye worm) hypothetical protein 0.0204 0.0673 0.061
Brugia malayi hypothetical protein 0.0204 0.0673 0.057
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0087 0.0331
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0109 0.5
Trypanosoma cruzi MFS transporter, putative 0.0204 0.0673 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.0673 0.061
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0204 0.0673 0.516
Schistosoma mansoni agrin 0.0112 0.0301 0.386
Echinococcus multilocularis Protein lozenge 0.0054 0.0067 0.0512
Echinococcus multilocularis expressed protein 0.0112 0.0301 0.2306
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0087 0.5
Toxoplasma gondii protease inhibitor PI2 0.0112 0.0301 0.365
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0204 0.0673 0.516
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0204 0.0673 0.516
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0087 0.0331
Brugia malayi SPARC precursor 0.0112 0.0301 0.0194
Onchocerca volvulus Putative organic anion transporter 0.0204 0.0673 0.0384
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0109 0.0835
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0112 0.0301 0.0194
Echinococcus granulosus follistatin 0.0112 0.0301 0.2306
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0087 0.0666
Onchocerca volvulus 0.0204 0.0673 0.0384
Onchocerca volvulus Putative organic anion transporter 0.0204 0.0673 0.0384
Echinococcus multilocularis follistatin 0.0112 0.0301 0.2306
Schistosoma mansoni organic anion transporter 0.0204 0.0673 1
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0112 0.0301 0.365
Loa Loa (eye worm) hypothetical protein 0.0112 0.0301 0.0236
Loa Loa (eye worm) hypothetical protein 0.2518 1 1
Onchocerca volvulus 0.0428 0.1575 0.1314
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0109 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0109 0.5
Loa Loa (eye worm) agrin synaptic family protein 0.0112 0.0301 0.0236
Echinococcus multilocularis agrin 0.0112 0.0301 0.2306
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0109 0.0042
Schistosoma mansoni organic anion transporter 0.0204 0.0673 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to ornithine delta-amino transferase in RanGTP L43E mutant pre-treated human HeLa cells ChEMBL. 17287350
Activity (binding) Inhibition of ornithine delta-amino transferase activity in mouse liver mitochondria ChEMBL. 17287350
Activity (binding) Binding affinity to ornithine delta-amino transferase in human HeLa cells by silver stained SDS/PAGE method ChEMBL. 17287350
Activity (functional) 0 Antimitotic activity in human HeLa cells ChEMBL. 17287350
Activity (binding) 0 Binding affinity to ornithine delta-amino transferase in human HeLa cells by silver stained SDS/PAGE method ChEMBL. 17287350
Activity (binding) 0 Inhibition of ornithine delta-amino transferase activity in mouse liver mitochondria ChEMBL. 17287350
Activity (binding) 0 Effect on RanGTP L43E mutant-stimulated microtubule aster formations in Xenopus egg extract ChEMBL. 17287350
Activity (binding) 0 Binding affinity to tubulin (unknown origin) ChEMBL. 17287350
Activity (binding) 0 Binding affinity to ornithine delta-amino transferase in RanGTP L43E mutant pre-treated human HeLa cells ChEMBL. 17287350

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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