Detailed information for compound 233936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 694.851 | Formula: C40H54O10
  • H donors: 0 H acceptors: 2 LogP: 6.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H]1[C@@H](O[C@H]2[C@@]34[C@H]1CC[C@@H]([C@H]4CC[C@](O2)(OO3)C)C)CC(=O)c1ccc(cc1)C(=O)C[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@]2([C@H]([C@@H]1C)CC[C@@H]4C)OO3
  • InChi: 1S/C40H54O10/c1-21-7-13-29-23(3)33(43-35-39(29)27(21)15-17-37(5,45-35)47-49-39)19-31(41)25-9-11-26(12-10-25)32(42)20-34-24(4)30-14-8-22(2)28-16-18-38(6)46-36(44-34)40(28,30)50-48-38/h9-12,21-24,27-30,33-36H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
  • InChiKey: LOMRXMVDZARJGA-JNEUWBFISA-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
Trypanosoma cruzi polyprenyl synthase, putative 0.0107 0.2039 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0107 0.2039 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0107 0.2039 1
Leishmania major polyprenyl synthase, putative 0.0107 0.2039 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1582 0.7759
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0107 0.2039 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1582 0.7759
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0026 0 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0089 0.1582 0.7759
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0026 0 0.5
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0026 0 0.5
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0026 0 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0107 0.2039 0.2039
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0026 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0089 0.1582 0.7759
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0026 0 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0089 0.1582 0.7759
Onchocerca volvulus 0.0089 0.1582 0.5
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0026 0 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0026 0 0.5
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0026 0 0.5
Schistosoma mansoni tyrosinase precursor 0.0422 1 1
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0026 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0026 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.1582 0.7759
Trypanosoma cruzi polyprenyl synthase, putative 0.0107 0.2039 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0026 0 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0026 0 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0026 0 0.5
Onchocerca volvulus 0.0089 0.1582 0.5
Onchocerca volvulus 0.0089 0.1582 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0026 0 0.5
Onchocerca volvulus 0.0089 0.1582 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0026 0 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0026 0 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0026 0 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0026 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0026 0 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0107 0.2039 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.1582 0.7759
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0026 0 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.0089 0.1582 0.7759
Giardia lamblia Farnesyl diphosphate synthase 0.0026 0 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0107 0.2039 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.1582 0.7759
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0026 0 0.5
Loa Loa (eye worm) tyrosinase 1 0.0089 0.1582 0.7759
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0026 0 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0026 0 0.5
Brugia malayi ShTK domain containing protein 0.0089 0.1582 0.7759
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0026 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0026 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.9 nM The compound was tested in vitro for the antimalarial activity against chloroquine-sensitive NF54 strain of Plasmodium falciparum ChEMBL. 10543871

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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