Detailed information for compound 400825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1582.6 | Formula: C85H87N3O27
  • H donors: 9 H acceptors: 18 LogP: 6.1 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1cccc2c1C(=O)c1c(O)c3[C@@H](OC4OC(C)C(C(C4)NC(=O)c4ccccc4C(=O)NCCC(=O)O[C@@H]4C[C@@H]5OC[C@@]5(C5[C@@]4(C)C(=O)[C@@H](OC(=O)C)C4=C(C)[C@@H](C[C@]([C@@H]5OC(=O)c5ccccc5)(C4(C)C)O)OC(=O)[C@H]([C@@H](c4ccccc4)NC(=O)c4ccccc4)O)OC(=O)C)O)C[C@](Cc3c(c1C2=O)O)(O)C(=O)C
  • InChi: 1S/C85H87N3O27/c1-40-54(112-80(104)71(98)65(45-22-13-10-14-23-45)88-76(100)46-24-15-11-16-25-46)38-85(106)75(114-79(103)47-26-17-12-18-27-47)73-82(8,74(99)72(110-43(4)90)64(40)81(85,6)7)56(35-57-84(73,39-108-57)115-44(5)91)113-58(92)32-33-86-77(101)48-28-19-20-29-49(48)78(102)87-52-34-59(109-41(2)66(52)93)111-55-37-83(105,42(3)89)36-51-61(55)70(97)63-62(68(51)95)67(94)50-30-21-31-53(107-9)60(50)69(63)96/h10-31,41,52,54-57,59,65-66,71-73,75,93,95,97-98,105-106H,32-39H2,1-9H3,(H,86,101)(H,87,102)(H,88,100)/t41?,52?,54-,55+,56-,57+,59?,65-,66?,71+,72+,73?,75-,82+,83+,84-,85+/m1/s1
  • InChiKey: MJJPTPUEOQWVAO-TYUZNSLTSA-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
Entamoeba histolytica hexokinase 2 0.0161 0.179 1
Trypanosoma brucei hexokinase 0.0161 0.179 1
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0107 0.0178 0.5
Onchocerca volvulus 0.0161 0.179 1
Brugia malayi Polyprenyl synthetase family protein 0.0107 0.0178 0.0178
Echinococcus multilocularis hexokinase 0.0161 0.179 0.1641
Brugia malayi Polyprenyl synthetase family protein 0.0107 0.0178 0.0178
Leishmania major hexokinase, putative 0.0161 0.179 0.1641
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0107 0.0178 0.5
Plasmodium falciparum hexokinase 0.0161 0.179 1
Echinococcus granulosus hexokinase 0.0161 0.179 0.1641
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0107 0.0178 0.5
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0107 0.0178 0.5
Brugia malayi hexokinase 0.0161 0.179 0.179
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0107 0.0178 0.5
Trypanosoma cruzi hexokinase, putative 0.0161 0.179 0.1641
Onchocerca volvulus 0.0161 0.179 1
Echinococcus granulosus hexokinase type 2 0.0161 0.179 0.1641
Trypanosoma cruzi polyprenyl synthase, putative 0.0437 1 1
Trypanosoma brucei hexokinase, putative 0.0161 0.179 1
Echinococcus granulosus hexokinase 0.0161 0.179 0.1641
Loa Loa (eye worm) polyprenyl synthetase 0.0107 0.0178 0.0178
Echinococcus granulosus hexokinase 0.0161 0.179 0.1641
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0107 0.0178 0.5
Entamoeba histolytica hexokinase 1 0.0161 0.179 1
Loa Loa (eye worm) hexokinase 0.0161 0.179 0.179
Loa Loa (eye worm) hexokinase type II 0.0161 0.179 0.179
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0107 0.0178 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0107 0.0178 0.5
Leishmania major hexokinase, putative 0.0161 0.179 0.1641
Leishmania major polyprenyl synthase, putative 0.0437 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.0107 0.0178 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0437 1 1
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0437 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0437 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0107 0.0178 0.5
Trypanosoma cruzi hexokinase, putative 0.0161 0.179 0.1641
Loa Loa (eye worm) hypothetical protein 0.011 0.0263 0.0263
Trypanosoma cruzi polyprenyl synthase, putative 0.0437 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0437 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0107 0.0178 0.5
Onchocerca volvulus 0.0161 0.179 1
Toxoplasma gondii hexokinase 0.0161 0.179 1
Loa Loa (eye worm) polyprenyl synthetase 0.0107 0.0178 0.0178
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0107 0.0178 0.5
Echinococcus multilocularis hexokinase 0.0161 0.179 0.1641
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0107 0.0178 0.5
Echinococcus multilocularis hexokinase type 2 0.0161 0.179 0.1641
Trypanosoma brucei hexokinase 0.0161 0.179 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0437 1 1
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0107 0.0178 0.5
Brugia malayi Hexokinase family protein 0.0161 0.179 0.179
Schistosoma mansoni hexokinase 0.0161 0.179 0.1641
Loa Loa (eye worm) hexokinase 0.0161 0.179 0.179
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0107 0.0178 0.5
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0107 0.0178 0.5
Echinococcus multilocularis hexokinase 0.0161 0.179 0.1641
Plasmodium vivax hexokinase, putative 0.0161 0.179 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.036 uM The compound was evaluated for the growth inhibition of Dx5 w/PSC cell lines using MTT assay. ChEMBL. 10698449
IC50 (functional) = 0.036 uM The compound was evaluated for the growth inhibition of Dx5 w/PSC cell lines using MTT assay. ChEMBL. 10698449
IC50 (functional) = 0.099 uM The compound was evaluated for the growth inhibition of MES-SA uterine tumor cell lines using MTT assay. ChEMBL. 10698449
IC50 (functional) = 0.099 uM The compound was evaluated for the growth inhibition of MES-SA uterine tumor cell lines using MTT assay. ChEMBL. 10698449
IC50 (functional) = 16 uM The compound was evaluated for the growth inhibition of Dx5 cell lines using MTT assay. ChEMBL. 10698449
IC50 (functional) = 16 uM The compound was evaluated for the growth inhibition of Dx5 cell lines using MTT assay. ChEMBL. 10698449

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10698449

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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