Detailed information for compound 1029275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.525 | Formula: C26H31NO10
  • H donors: 2 H acceptors: 3 LogP: 1.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OCC(CN2CCOCC2)O)c2c(c1)O[C@H]1[C@](C2=O)(O)c2cc(OC)c(cc2OC1)OC
  • InChi: 1S/C26H31NO10/c1-31-16-8-21(35-13-15(28)12-27-4-6-34-7-5-27)24-22(9-16)37-23-14-36-18-11-20(33-3)19(32-2)10-17(18)26(23,30)25(24)29/h8-11,15,23,28,30H,4-7,12-14H2,1-3H3/t15?,23-,26-/m1/s1
  • InChiKey: LQNAQAUVFYYZIQ-BSEBSPCCSA-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
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0037 0.007 0.0112
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0161 0.4614 1
Echinococcus multilocularis dual specificity 0.01 0.2386 0.3803
Schistosoma mansoni serine/threonine protein kinase 0.01 0.2386 0.3803
Loa Loa (eye worm) microfilarial chitinase 0.0074 0.1428 0.2165
Schistosoma mansoni hypothetical protein 0.0206 0.6274 1
Entamoeba histolytica protein kinase domain containing protein 0.0161 0.4614 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.01 0.2386 0.5097
Trichomonas vaginalis CMGC family protein kinase 0.0161 0.4614 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.01 0.2386 0.5097
Echinococcus multilocularis dual specificity 0.0161 0.4614 0.7354
Brugia malayi hypothetical protein 0.0206 0.6274 1
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0037 0.007 0.0112
Trichomonas vaginalis CMGC family protein kinase 0.0161 0.4614 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3157 0.492
Echinococcus granulosus dual specificity 0.0161 0.4614 0.7354
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.007 0.0112
Brugia malayi Protein kinase domain containing protein 0.01 0.2386 0.3733
Entamoeba histolytica protein kinase domain containing protein 0.0037 0.007 0.0152
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0161 0.4614 0.7324
Loa Loa (eye worm) hypothetical protein 0.0098 0.2316 0.358
Loa Loa (eye worm) chitinase I 0.0076 0.1503 0.2284
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0121 0.3157 0.4975
Entamoeba histolytica cell division protein kinase 2, putative 0.0037 0.007 0.0152
Entamoeba histolytica protein kinase, putative 0.0161 0.4614 1
Trichomonas vaginalis CMGC family protein kinase 0.0161 0.4614 1
Loa Loa (eye worm) haspin protein kinase 0.0208 0.6344 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0206 0.6274 1
Plasmodium falciparum conserved protein, unknown function 0.0121 0.3157 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.3157 0.492
Onchocerca volvulus 0.0121 0.3157 1
Onchocerca volvulus Putative endochitinase 0.0086 0.1843 0.2052
Loa Loa (eye worm) haspin protein kinase 0.0206 0.6274 0.9888
Trichomonas vaginalis CMGC family protein kinase 0.0161 0.4614 1
Entamoeba histolytica hypothetical protein 0.01 0.2386 0.5171
Echinococcus multilocularis dual specificity 0.0161 0.4614 0.7354
Trichomonas vaginalis CMGC family protein kinase 0.0161 0.4614 1
Brugia malayi endochitinase 0.0086 0.1843 0.2857
Echinococcus granulosus serine:threonine protein kinase haspin 0.0206 0.6274 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0285 0.9203 1
Echinococcus granulosus dual specificity 0.01 0.2386 0.3803
Loa Loa (eye worm) haspin protein kinase 0.0206 0.6274 0.9888
Loa Loa (eye worm) hypothetical protein 0.0065 0.1089 0.1624
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0206 0.6274 1
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0037 0.007 0.0112
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.4614 0.7354
Loa Loa (eye worm) hypothetical protein 0.0098 0.2316 0.358
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0161 0.4614 1
Echinococcus granulosus serine:threonine protein kinase NLK 0.0037 0.007 0.0112
Brugia malayi endochitinase 0.0076 0.1503 0.231
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0161 0.4614 1
Echinococcus granulosus dual specificity 0.0161 0.4614 0.7354
Schistosoma mansoni serine/threonine kinase 0.0037 0.007 0.0112
Schistosoma mansoni hypothetical protein 0.0121 0.3157 0.5031
Echinococcus granulosus cyclin dependent kinase 9 0.0037 0.007 0.0112
Entamoeba histolytica protein kinase domain containing protein 0.01 0.2386 0.5171
Echinococcus granulosus mitogen activated protein kinase 15 0.0037 0.007 0.0112
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0161 0.4614 0.7243
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0307 1 1
Onchocerca volvulus 0.0121 0.3157 1
Entamoeba histolytica protein kinase, putative 0.01 0.2386 0.5171
Giardia lamblia Kinase, CMGC DYRK 0.0161 0.4614 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0037 0.007 0.0112
Trichomonas vaginalis CMGC family protein kinase 0.0161 0.4614 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0161 0.4614 1
Plasmodium vivax hypothetical protein, conserved 0.0121 0.3157 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.01 0.2386 0.5097
Entamoeba histolytica chitinase, putative 0.0076 0.1503 0.3258
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0121 0.3157 0.5031
Onchocerca volvulus Putative endochitinase 0.0086 0.1843 0.2052
Echinococcus multilocularis dual specificity 0.0161 0.4614 0.7354
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.01 0.2386 0.3691
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.01 0.2386 0.5097
Echinococcus granulosus dual specificity 0.0161 0.4614 0.7354
Leishmania major chitinase 0.0076 0.1503 0.3154
Brugia malayi GSG2 0.0206 0.6274 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0206 0.6274 1
Loa Loa (eye worm) cuticular endochitinase 0.0076 0.1503 0.2284
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0121 0.3157 0.5031
Entamoeba histolytica protein kinase, putative 0.01 0.2386 0.5171
Onchocerca volvulus Putative endochitinase 0.0086 0.1843 0.2052
Brugia malayi Endochitinase 0.0086 0.1843 0.2857
Schistosoma mansoni protein kinase 0.0037 0.007 0.0112
Echinococcus granulosus serine:threonine protein kinase haspin 0.0206 0.6274 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.34 uM Cytotoxicity against human BT474 cells after 3 days by MTT assay ChEMBL. 21741833
IC50 (functional) = 0.61 uM Cytotoxicity against human HepG2 cells after 3 days by MTT assay ChEMBL. 21741833
IC50 (functional) = 0.73 uM Cytotoxicity against human SW620 cells after 3 days by MTT assay ChEMBL. 21741833
IC50 (functional) = 2.93 uM Cytotoxicity against human NCI-H187 cells after 3 days by MTT assay ChEMBL. 21741833
IC50 (functional) = 26.51 uM Cytotoxicity against human KB cells after 3 days by MTT assay ChEMBL. 21741833
IC50 (functional) = 31.71 uM Cytotoxicity against human MCF7 cells after 3 days by MTT assay ChEMBL. 21741833
Inhibition (binding) = 47.1 % Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 at 20 uM after 30 mins by electrophoresis analysis ChEMBL. 21741833
Inhibition (binding) = 90.7 % Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 at 100 uM after 30 mins by electrophoresis analysis ChEMBL. 21741833

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21741833

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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