Detailed information for compound 1423140

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.558 | Formula: C26H34N2O6
  • H donors: 1 H acceptors: 2 LogP: 2.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c(cc1C1C(=C(C)N=C2C1=C(O)CC(C2)(C)C)C(=O)N1CCOCC1)OC
  • InChi: 1S/C26H34N2O6/c1-15-22(25(30)28-7-9-34-10-8-28)23(24-17(27-15)13-26(2,3)14-18(24)29)16-11-20(32-5)21(33-6)12-19(16)31-4/h11-12,23,29H,7-10,13-14H2,1-6H3
  • InChiKey: NXUQELIHCQUIFW-UHFFFAOYSA-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
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.471 0.471
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0004 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.253 0.253
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0004 0.0004
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0056 0.4259 0.4259
Loa Loa (eye worm) hypothetical protein 0.003 0.1304 0.1304
Brugia malayi hypothetical protein 0.0019 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1304 0.3055
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1304 0.3055
Brugia malayi hypothetical protein 0.003 0.1304 0.1304
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0004 0.0008
Loa Loa (eye worm) hypothetical protein 0.0041 0.253 0.253
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1304 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0004 0.0008
Loa Loa (eye worm) hypothetical protein 0.0105 1 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.006 0.471 0.471
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.471 0.471
Schistosoma mansoni eyes absent homolog 0.0105 1 1
Echinococcus granulosus sentrin specific protease 1 0.0056 0.4259 1
Echinococcus multilocularis sentrin specific protease 1 0.0056 0.4259 1
Plasmodium vivax sentrin-specific protease 1, putative 0.0056 0.4259 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0056 0.4259 0.4259
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0004 0.0004
Leishmania major hypothetical protein, conserved 0.003 0.1304 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.4259 0.4259
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.471 0.471
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1304 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0056 0.4259 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0004 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1304 1
Plasmodium falciparum sentrin-specific protease 1 0.0056 0.4259 1
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0056 0.4259 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0004 0.0008
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0004 0.0008
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0041 0.253 0.253
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1304 0.3055
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0004 0.0008
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0056 0.4259 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1304 0.3055
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0056 0.4259 0.4259

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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