Detailed information for compound 1494779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.509 | Formula: C26H28N2O8
  • H donors: 1 H acceptors: 3 LogP: 2.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)[C@H]1[C@H]2COc3c([C@@H]2N2[C@@]1(C)C(=O)Nc1c(C2=O)cc(c(c1)OC)OC)cc(cc3)OC
  • InChi: 1S/C26H28N2O8/c1-6-35-24(30)21-16-12-36-18-8-7-13(32-3)9-15(18)22(16)28-23(29)14-10-19(33-4)20(34-5)11-17(14)27-25(31)26(21,28)2/h7-11,16,21-22H,6,12H2,1-5H3,(H,27,31)/t16-,21-,22+,26-/m1/s1
  • InChiKey: XCFRTLKBSBWXGE-MSLJSYDBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major serine/threonine kinase-like protein, putative 0.0008 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase, putative 0.0113 0.5327 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0121 0.5732 1
Entamoeba histolytica hypothetical protein 0.0043 0.1791 1
Schistosoma mansoni chromosome transmission fidelity factor 0.0012 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0.0184 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1791 1
Schistosoma mansoni hypothetical protein 0.0043 0.1791 0.1791
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1791 0.1791
Schistosoma mansoni topbp1 0.0012 0.0184 0.0184
Brugia malayi topoisomerase 0.0012 0.0184 0.1028
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0184 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0184 1
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0184 1
Plasmodium falciparum MO15-related protein kinase 0.0121 0.5732 1
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0184 1
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0184 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0184 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0184 1
Giardia lamblia Replication factor C, subunit 1 0.0012 0.0184 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1791 0.1791
Trypanosoma cruzi FHA domain containing protein, putative 0.0012 0.0184 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0184 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Entamoeba histolytica hypothetical protein 0.0012 0.0184 0.1028
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.0184 0.0321
Schistosoma mansoni topbp1 0.0012 0.0184 0.0184
Brugia malayi hypothetical protein 0.0012 0.0184 0.1028
Loa Loa (eye worm) hypothetical protein 0.0012 0.0184 1
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0184 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0184 1
Echinococcus multilocularis replication factor c subunit 1 0.0012 0.0184 0.0184
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi DKFZp564C0469 protein 0.0012 0.0184 0.1028
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0.0184 1
Onchocerca volvulus 0.0012 0.0184 0.5
Echinococcus granulosus nibrin 0.0012 0.0184 0.0184
Brugia malayi Pax transcription activation domain interacting protein 0.0012 0.0184 0.1028
Loa Loa (eye worm) hypothetical protein 0.0012 0.0184 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0012 0.0184 0.1028
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0184 1
Entamoeba histolytica hypothetical protein 0.0043 0.1791 1
Chlamydia trachomatis DNA ligase 0.0012 0.0184 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0184 0.5
Schistosoma mansoni DNA ligase IV 0.0012 0.0184 0.0184
Echinococcus multilocularis nibrin 0.0012 0.0184 0.0184
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0.0184 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1791 0.1791
Loa Loa (eye worm) hypothetical protein 0.0012 0.0184 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0184 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0012 0.0184 0.1028
Treponema pallidum DNA ligase (lig) 0.0012 0.0184 0.5
Brugia malayi hypothetical protein 0.0043 0.1791 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0184 1
Entamoeba histolytica hypothetical protein 0.0043 0.1791 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0184 1
Echinococcus granulosus replication factor c subunit 1 0.0012 0.0184 0.0184
Brugia malayi hypothetical protein 0.0012 0.0184 0.1028
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0184 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0184 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2311 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

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