Detailed information for compound 521558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.373 | Formula: C19H20N2O5
  • H donors: 1 H acceptors: 1 LogP: 2.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1c[nH]c(=O)n1c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C19H20N2O5/c1-23-14-7-5-12(6-8-14)15-11-20-19(22)21(15)13-9-16(24-2)18(26-4)17(10-13)25-3/h5-11H,1-4H3,(H,20,22)
  • InChiKey: UNBNSJUASFZVIX-UHFFFAOYSA-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
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0068 0.1902 0.1902
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0068 0.1902 0.1902
Trichomonas vaginalis ATP synthase, putative 0.0174 1 1
Echinococcus granulosus nervana 2 0.0068 0.1902 0.1902
Schistosoma mansoni ATP synthase beta subunit 0.0053 0.0827 0.0827
Chlamydia trachomatis V-type ATP synthase subunit B 0.0174 1 1
Treponema pallidum V-type ATP synthase subunit B 0.0174 1 1
Giardia lamblia Vacuolar ATP synthase subunit B 0.0174 1 1
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0077 0.2654 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0068 0.1902 0.1902
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0174 1 1
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0077 0.2654 0.2654
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0077 0.2654 0.2654
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0077 0.2654 0.2654
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0053 0.0827 0.0827
Leishmania major ATPase alpha subunit 0.0047 0.0325 0.0325
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0053 0.0827 0.0827
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0053 0.0827 0.0827
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0047 0.0325 0.0325
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0174 1 1
Echinococcus granulosus nervana 2 0.0068 0.1902 0.1902
Echinococcus multilocularis nervana 2 0.0068 0.1902 0.1902
Leishmania major ATPase beta subunit, putative 0.0053 0.0827 0.0827
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0077 0.2654 0.2654
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0174 1 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0047 0.0325 0.0325
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0174 1 1
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0077 0.2654 1
Echinococcus granulosus nervana 2 0.0068 0.1902 0.1902
Loa Loa (eye worm) hypothetical protein 0.0068 0.1902 0.1902
Leishmania major vacuolar ATP synthase subunit b, putative 0.0174 1 1
Loa Loa (eye worm) vacuolar H ATPase family member 0.0053 0.0827 0.0827
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0053 0.0827 0.0827
Echinococcus multilocularis nervana 2 0.0068 0.1902 0.1902
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0077 0.2654 0.5
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0077 0.2654 0.2654
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0053 0.0827 0.0827
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0068 0.1902 0.1902
Plasmodium falciparum V-type proton ATPase subunit B 0.0174 1 1
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0053 0.0827 0.0827
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0174 1 1
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0053 0.0827 0.0827
Echinococcus granulosus nervana 2 0.0068 0.1902 0.1902
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0053 0.0827 0.0827
Leishmania major ATPase alpha subunit 0.0047 0.0325 0.0325
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0174 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0077 0.2654 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.1902 0.1902
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0053 0.0827 0.0827
Echinococcus multilocularis nervana 2 0.0068 0.1902 0.1902
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0068 0.1902 0.1902
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0068 0.1902 0.1902
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0053 0.0827 0.0827
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0077 0.2654 1
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0053 0.0827 0.0827
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0068 0.1902 0.1902
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0053 0.0827 0.0827
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0053 0.0827 0.0827
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0174 1 1
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0053 0.0827 0.0827
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0053 0.0827 0.0827
Leishmania major ATPase beta subunit, putative 0.0053 0.0827 0.0827
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0068 0.1902 0.1902
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0068 0.1902 0.1902
Echinococcus multilocularis nervana 2 0.0068 0.1902 0.1902
Treponema pallidum V-type ATP synthase subunit B 0.0174 1 1
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0053 0.0827 0.0827
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0053 0.0827 0.0827
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0053 0.0827 0.0827
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0077 0.2654 0.5
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0053 0.0827 0.0827
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0068 0.1902 0.1902
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0174 1 1
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0077 0.2654 1
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0174 1 1
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0053 0.0827 0.0827
Schistosoma mansoni transmemberane protein 0.0068 0.1902 0.1902
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0053 0.0827 0.0827
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0174 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0068 0.1902 0.1902
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0068 0.1902 0.1902
Plasmodium vivax ATP synthase alpha chain, putative 0.0077 0.2654 0.2654
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0053 0.0827 0.0827
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0174 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 Cytotoxicity against human K562 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) 0 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) 0 Cytotoxicity against human BEL7402 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) = 19.8 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) = 19.8 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) > 50 uM Cytotoxicity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) > 50 uM Cytotoxicity against multidrug-resistant human K562R cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) > 50 uM Cytotoxicity against human ECA109 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) > 50 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) > 50 uM Cytotoxicity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 18226907
IC50 (functional) > 50 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 18226907

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18226907

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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