Detailed information for compound 1624847

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 958.797 | Formula: C43H60Cl4N8O8
  • H donors: 8 H acceptors: 6 LogP: 5.92 Rotable bonds: 34
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(OCc1ccccc1Cl)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)N)N.Cl.Cl
  • InChi: 1S/C43H58Cl2N8O8.2ClH/c44-32-18-6-4-16-30(32)27-60-42(58)50-24-11-8-20-34(46)39(55)49-23-13-10-22-36(41(57)53-37(38(48)54)26-29-14-2-1-3-15-29)52-40(56)35(47)21-9-12-25-51-43(59)61-28-31-17-5-7-19-33(31)45;;/h1-7,14-19,34-37H,8-13,20-28,46-47H2,(H2,48,54)(H,49,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57);2*1H/t34-,35-,36-,37-;;/m0../s1
  • InChiKey: NBUVSYJVROOVMT-UALLXGDJSA-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
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1405 0.8042 0.7892
Trichomonas vaginalis conserved hypothetical protein 0.1405 0.8042 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0627 0.1741 0.2452
Trypanosoma brucei hypothetical protein, conserved 0.05 0.0708 0.0708
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0627 0.1741 0.2452
Schistosoma mansoni pyruvate carboxylase 0.0627 0.1741 0.1111
Leishmania major acetyl-CoA carboxylase, putative 0.1646 1 1
Schistosoma mansoni hypothetical protein 0.1405 0.8042 0.7892
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1646 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0627 0.1741 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0627 0.1741 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0627 0.1741 0.5
Echinococcus granulosus tumor protein p63 0.0664 0.2044 0.1437
Chlamydia trachomatis SWIB complex protein 0.1405 0.8042 1
Onchocerca volvulus 0.1405 0.8042 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1405 0.8042 0.831
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0627 0.1741 0.1741
Trypanosoma brucei hypothetical protein, conserved 0.05 0.0708 0.0708
Brugia malayi brahma associated protein 60 kDa 0.1405 0.8042 0.831
Schistosoma mansoni brg-1 associated factor 0.1405 0.8042 0.7892
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0627 0.1741 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.1646 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1405 0.8042 0.7892
Echinococcus multilocularis SWI:SNF matrix associated 0.1405 0.8042 0.7892
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1646 1 1
Chlamydia trachomatis DNA topoisomerase I 0.1405 0.8042 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.05 0.0708 0.0708
Plasmodium vivax hypothetical protein, conserved 0.1405 0.8042 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1405 0.8042 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1646 1 1
Loa Loa (eye worm) brahma associated protein 0.1405 0.8042 0.831
Echinococcus multilocularis SWI:SNF matrix associated 0.1405 0.8042 0.7892
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0627 0.1741 0.5
Leishmania major carboxylase, putative 0.0627 0.1741 0.1111
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1405 0.8042 0.7892
Schistosoma mansoni hypothetical protein 0.1405 0.8042 0.7892
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0627 0.1741 0.1111
Brugia malayi SWIB/MDM2 domain containing protein 0.1405 0.8042 0.831
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0627 0.1741 0.1741
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1405 0.8042 0.7892
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1405 0.8042 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0627 0.1741 0.1111
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0627 0.1741 0.1111
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0627 0.1741 0.1111
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0627 0.1741 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.1589 0.9533 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1405 0.8042 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0627 0.1741 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1191 0.6314 0.7643
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1589 0.9533 1
Toxoplasma gondii pyruvate carboxylase 0.0627 0.1741 0.1111
Brugia malayi brahma associated protein 60 kDa 0.1405 0.8042 0.831
Echinococcus multilocularis tumor protein p63 0.0664 0.2044 0.1437
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.05 0.0708 0.0708
Trypanosoma cruzi acetyl-CoA carboxylase 0.1019 0.4918 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0627 0.1741 0.1111
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0627 0.1741 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1405 0.8042 0.7892
Trypanosoma brucei acetyl-CoA carboxylase 0.1646 1 1
Schistosoma mansoni hypothetical protein 0.1405 0.8042 0.7892
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1405 0.8042 0.7892

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 16 uM Antibacterial activity against Escherichia coli ATCC BAA-198 after 18 to 24 hrs by serial broth microdilution susceptibility test ChEMBL. 22230049
MIC (functional) = 33 uM Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 24 hrs by serial broth microdilution susceptibility test ChEMBL. 22230049
MIC (functional) = 33 uM Antifungal activity against Candida albicans ATCC 90028 after 24 to 48 hrs by serial broth microdilution susceptibility test ChEMBL. 22230049

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

No literature references available for this target.

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