Detailed information for compound 75459

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 854.009 | Formula: C44H59N11O7
  • H donors: 11 H acceptors: 7 LogP: 1.15 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCC([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCN=C(N)N)N)Cc1ccccc1)C
  • InChi: 1S/C44H59N11O7/c1-3-26(2)37(43(62)53-33(21-27-13-6-4-7-14-27)40(59)54-36(25-56)38(46)57)55-42(61)34(22-28-15-8-5-9-16-28)52-41(60)35(23-29-24-50-32-19-11-10-17-30(29)32)51-39(58)31(45)18-12-20-49-44(47)48/h4-11,13-17,19,24,26,31,33-37,50,56H,3,12,18,20-23,25,45H2,1-2H3,(H2,46,57)(H,51,58)(H,52,60)(H,53,62)(H,54,59)(H,55,61)(H4,47,48,49)/t26?,31-,33+,34+,35-,36+,37+/m0/s1
  • InChiKey: LKBAKAMZNMATAC-DKHYDKQCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0137 0.3803 0.7001
Loa Loa (eye worm) STAT protein 0.0272 1 1
Schistosoma mansoni hypothetical protein 0.0172 0.5432 1
Onchocerca volvulus 0.0054 0 0.5
Echinococcus multilocularis protein patched 0.0056 0.0106 0.0196
Loa Loa (eye worm) hypothetical protein 0.0056 0.0106 0.0106
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0137 0.3803 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.3803 0.3803
Onchocerca volvulus 0.0054 0 0.5
Echinococcus multilocularis protein dispatched 1 0.0056 0.0106 0.0196
Echinococcus granulosus Niemann Pick C1 protein 0.0056 0.0106 0.0196
Onchocerca volvulus 0.0054 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Onchocerca volvulus 0.0054 0 0.5
Onchocerca volvulus 0.0054 0 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0056 0.0106 0.0196
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0137 0.3803 1
Entamoeba histolytica protein kinase domain containing protein 0.0077 0.1039 0.5
Giardia lamblia Kinase, CMGC CK2 0.0077 0.1039 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0077 0.1039 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Echinococcus granulosus geminin 0.0172 0.5432 1
Onchocerca volvulus 0.0054 0 0.5
Brugia malayi Casein kinase II, alpha chain 0.0077 0.1039 0.1039
Plasmodium vivax unspecified product 0.0077 0.1039 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Onchocerca volvulus 0.0054 0 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0137 0.3803 0.7001
Brugia malayi CHE-14 protein 0.0056 0.0106 0.0106
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Plasmodium falciparum casein kinase 2, alpha subunit 0.0077 0.1039 0.5
Onchocerca volvulus 0.0054 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0054 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Schistosoma mansoni hypothetical protein 0.0172 0.5432 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0137 0.3803 0.7001
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.0467 0.3869
Trichomonas vaginalis CMGC family protein kinase 0.0077 0.1039 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0077 0.1039 0.1913
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.0467 0.3869
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0137 0.3803 0.5
Entamoeba histolytica casein kinase, putative 0.0077 0.1039 0.5
Onchocerca volvulus 0.0054 0 0.5
Onchocerca volvulus 0.0054 0 0.5
Onchocerca volvulus 0.0054 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0056 0.0106 0.0196
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0056 0.0106 0.0106
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0137 0.3803 1
Echinococcus granulosus sterol regulatory element binding protein 0.0056 0.0106 0.0196
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0077 0.1039 0.1039
Onchocerca volvulus Neuropeptide F receptor homolog 0.0054 0 0.5
Echinococcus multilocularis geminin 0.0172 0.5432 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0056 0.0106 0.0196
Echinococcus granulosus Protein patched homolog 1 0.0056 0.0106 0.0196
Toxoplasma gondii CMGC kinase, CK2 family 0.0077 0.1039 0.5
Onchocerca volvulus 0.0054 0 0.5
Echinococcus multilocularis casein kinase ii subunit alpha 0.0077 0.1039 0.1913
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0137 0.3803 0.3803
Onchocerca volvulus 0.0054 0 0.5
Onchocerca volvulus 0.0054 0 0.5
Onchocerca volvulus 0.0054 0 0.5
Schistosoma mansoni patched 1 0.0056 0.0106 0.0196
Onchocerca volvulus 0.0054 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0064 0.0467 0.3869
Onchocerca volvulus 0.0054 0 0.5
Schistosoma mansoni protein kinase 0.0077 0.1039 0.1913
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0137 0.3803 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 14.91 uM Antifungal activity against Candida albicans using twofold microbroth dilution technique. ChEMBL. 10969966
MIC (functional) = 14.63 uM Lowest concentration of compound that substantially inhibited the growth of Cryptococcus neoformans after 48 hr ChEMBL. 10969966

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.