Detailed information for compound 405916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1093.24 | Formula: C53H72N16O10
  • H donors: 15 H acceptors: 11 LogP: -2.84 Rotable bonds: 39
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N)CCCN=C(N)N
  • InChi: 1S/C53H72N16O10/c1-29(2)45(46(56)73)69-52(79)42(24-44(71)72)68-49(76)38(14-7-8-18-54)64-43(70)27-62-48(75)41(22-33-25-61-37-13-6-5-12-35(33)37)67-50(77)39(15-9-19-60-53(57)58)65-51(78)40(66-47(74)36(55)23-34-26-59-28-63-34)21-30-16-17-31-10-3-4-11-32(31)20-30/h3-6,10-13,16-17,20,25-26,28-29,36,38-42,45,61H,7-9,14-15,18-19,21-24,27,54-55H2,1-2H3,(H2,56,73)(H,59,63)(H,62,75)(H,64,70)(H,65,78)(H,66,74)(H,67,77)(H,68,76)(H,69,79)(H,71,72)(H4,57,58,60)/t36-,38-,39-,40+,41-,42+,45-/m0/s1
  • InChiKey: DMLVIFAQWWBZAU-MUSPZLAWSA-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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0108 0.0171 0.0171
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0805 0.2421 1
Loa Loa (eye worm) polyprenyl synthetase 0.0203 0.0477 0.1971
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3152 1 1
Schistosoma mansoni trans-prenyltransferase 0.0203 0.0477 0.0477
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3152 1 1
Leishmania major farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0805 0.2421 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0203 0.0477 0.1971
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0805 0.2421 0.2421
Schistosoma mansoni hypothetical protein 0.3152 1 1
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0203 0.0477 0.0477
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0203 0.0477 0.0477
Entamoeba histolytica hypothetical protein, conserved 0.3152 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0116 0.0196 0.0685
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0206 0.0488 0.0055
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0203 0.0477 0.0477
Brugia malayi Serotonin receptor 0.0941 0.286 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3152 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Trypanosoma cruzi polyprenyl synthase, putative 0.0203 0.0477 0.0477
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0203 0.0477 0.1971
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0108 0.0171 0.0171
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0203 0.0477 0.1668
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.0477
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0206 0.0488 0.0055
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0805 0.2421 0.2421
Loa Loa (eye worm) polyprenyl synthetase 0.0805 0.2421 1
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0203 0.0477 0.0477
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0116 0.0196 0.0809
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0805 0.2421 0.2421
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0206 0.0488 0.0055
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0805 0.2421 1
Schistosoma mansoni glutathione synthetase 0.0203 0.0477 0.0477
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0805 0.2421 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0805 0.2421 0.2421
Trypanosoma cruzi polyprenyl synthase, putative 0.0203 0.0477 0.0477
Mycobacterium ulcerans hypothetical protein 0.0206 0.0488 0.0055
Leishmania major polyprenyl synthase, putative 0.0203 0.0477 0.0477
Treponema pallidum octaprenyl-diphosphate synthase 0.0203 0.0477 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3152 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0203 0.0477 0.1668
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.023 0.023
Mycobacterium ulcerans putative regulatory protein 0.0206 0.0488 0.0055
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0206 0.0488 0.0055
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.0477
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.0477
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3152 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3152 1 1
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Giardia lamblia Farnesyl diphosphate synthase 0.0805 0.2421 0.2421
Entamoeba histolytica DNA repair and recombination protein, putative 0.3152 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0146 0.0605
Echinococcus granulosus hypothetical protein 0.14 0.4344 0.4344
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0206 0.0488 0.0055
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0206 0.0488 1
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0206 0.0488 0.0055
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0206 0.0488 0.0055
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0805 0.2421 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0206 0.0488 0.0055
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0116 0.0196 0.0196
Mycobacterium ulcerans two component transcriptional regulator 0.0206 0.0488 0.0055
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0203 0.0477 0.0477
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.023 0.023
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3152 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0805 0.2421 0.2421
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0116 0.0196 0.0196
Leishmania major solanesyl-diphosphate synthase, putative 0.0203 0.0477 0.0477
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3152 1 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0805 0.2421 1
Giardia lamblia Rrm3p helicase 0.3152 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0805 0.2421 0.8464
Echinococcus multilocularis conserved hypothetical protein 0.1379 0.4274 0.4274
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3152 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0203 0.0477 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 16.8 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664
Inhibition (functional) = 16.8 % Inhibition of Candida albicans at 100 microM concentration. ChEMBL. 12593664

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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