Detailed information for compound 103515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.556 | Formula: C29H30N2O10
  • H donors: 5 H acceptors: 8 LogP: 1.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CCNC1CC(OC(C1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
  • InChi: 1S/C29H30N2O10/c1-12-24(33)16(31-8-7-30)9-19(40-12)41-18-11-29(38,13(2)32)10-15-21(18)28(37)23-22(26(15)35)25(34)14-5-4-6-17(39-3)20(14)27(23)36/h4-6,12,16,18-19,24,31,33,35,37-38H,8-11H2,1-3H3/t12?,16?,18-,19?,24?,29-/m0/s1
  • InChiKey: HXMPULXHXQNBFA-LZYOUXEBSA-N  

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 oligo-1,6-glucosidase, putative 0.0074 0.5963 0.128
Toxoplasma gondii peptidylprolyl isomerase 0.0069 0.537 0.537
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.011 1 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.011 1 1
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0074 0.5963 0.5
Trichomonas vaginalis rotamase, putative 0.007 0.5558 0.0406
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Giardia lamblia Replication factor C, subunit 1 0.011 1 0.5
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0074 0.5963 0.0911
Brugia malayi DKFZp564C0469 protein 0.011 1 1
Onchocerca volvulus 0.011 1 0.5
Schistosoma mansoni alpha-amylase 0.0074 0.5963 0.0911
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.011 1 1
Schistosoma mansoni topbp1 0.011 1 1
Mycobacterium tuberculosis Trehalose synthase TreS 0.0074 0.5963 0.5
Trichomonas vaginalis conserved hypothetical protein 0.011 1 1
Plasmodium falciparum replication factor C subunit 1, putative 0.011 1 0.5
Schistosoma mansoni chromosome transmission fidelity factor 0.011 1 1
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Schistosoma mansoni alpha-amylase 0.0074 0.5963 0.0911
Plasmodium vivax replication factor C subunit 1, putative 0.011 1 0.5
Brugia malayi Pax transcription activation domain interacting protein 0.011 1 1
Trichomonas vaginalis conserved hypothetical protein 0.011 1 1
Trichomonas vaginalis conserved hypothetical protein 0.011 1 1
Chlamydia trachomatis DNA ligase 0.011 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0069 0.537 0.537
Echinococcus multilocularis replication factor c subunit 1 0.011 1 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.011 1 1
Trypanosoma cruzi FHA domain containing protein, putative 0.011 1 1
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0074 0.5963 0.0911
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.011 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0069 0.537 1
Schistosoma mansoni alpha-amylase 0.0074 0.5963 0.0911
Echinococcus granulosus alpha glucosidase 0.0074 0.5963 0.0911
Trypanosoma cruzi hypothetical protein, conserved 0.011 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 1 1
Schistosoma mansoni topbp1 0.011 1 1
Loa Loa (eye worm) alpha amylase 0.0074 0.5963 0.0911
Trichomonas vaginalis conserved hypothetical protein 0.007 0.5558 0.0406
Entamoeba histolytica hypothetical protein 0.011 1 1
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Echinococcus granulosus replication factor c subunit 1 0.011 1 1
Brugia malayi hypothetical protein 0.011 1 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.011 1 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.011 1 1
Trichomonas vaginalis replication factor C large subunit, putative 0.011 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0069 0.537 0.537
Schistosoma mansoni alpha-amylase 0.0074 0.5963 0.0911
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.011 1 1
Echinococcus granulosus nibrin 0.011 1 1
Schistosoma mansoni DNA ligase IV 0.011 1 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.011 1 1
Trichomonas vaginalis conserved hypothetical protein 0.011 1 1
Echinococcus multilocularis alpha glucosidase 0.0074 0.5963 0.0911
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.011 1 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.011 1 1
Treponema pallidum DNA ligase (lig) 0.011 1 0.5
Brugia malayi topoisomerase 0.011 1 1
Toxoplasma gondii ATPase, AAA family protein 0.011 1 1
Echinococcus multilocularis nibrin 0.011 1 1
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Schistosoma mansoni alpha-amylase 0.0074 0.5963 0.0911
Trichomonas vaginalis conserved hypothetical protein 0.011 1 1
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0069 0.537 0.537
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.011 1 1
Loa Loa (eye worm) alpha amylase 0.0074 0.5963 0.0911

Activities

Activity type Activity value Assay description Source Reference
Change in Tm (ADMET) = 11.7 Compound was evaluated for the change in Tm of isolated helical DNA in solution. ChEMBL. 3761325
ED50 (functional) = 0.82 uM Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the RNA (inhibition of synthesis in leukemia L1210 cells) ChEMBL. 3761325
ED50 (functional) = 0.82 uM Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the RNA (inhibition of synthesis in leukemia L1210 cells) ChEMBL. 3761325
ED50 (functional) = 1.8 uM Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the DNA (inhibition of synthesis in leukemia L1210 cells) ChEMBL. 3761325
ED50 (functional) = 1.8 uM Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the DNA (inhibition of synthesis in leukemia L1210 cells) ChEMBL. 3761325
logD = 2.28 Partition coefficient of the compound in octanol-phosphate buffer at pH 7.4 ChEMBL. 3761325

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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