Detailed information for compound 924172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.386 | Formula: C23H17NO3
  • H donors: 3 H acceptors: 4 LogP: 4.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)c1nc(cc(c1)c1ccccc1O)c1cccc(c1)O
  • InChi: 1S/C23H17NO3/c25-18-7-3-5-15(11-18)21-13-17(20-9-1-2-10-23(20)27)14-22(24-21)16-6-4-8-19(26)12-16/h1-14,25-27H
  • InChiKey: YPCKEOPNKLWAKN-UHFFFAOYSA-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
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2289 1
Schistosoma mansoni transient receptor potential channel 0.0064 0.3151 0.3151
Echinococcus multilocularis lamin 0.0027 0.0728 0.0728
Echinococcus granulosus lamin 0.0027 0.0728 0.0728
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.2289 0.2289
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.127 0.127
Brugia malayi hypothetical protein 0.0016 0.0032 0.0063
Schistosoma mansoni hypothetical protein 0.0168 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.127 0.127
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0614 0.1991
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.2289 0.2289
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.3151 0.3151
Echinococcus granulosus transient receptor potential gamma protein 0.0096 0.529 0.529
Echinococcus multilocularis transient receptor potential ion channel A 0.0093 0.5079 0.5079
Schistosoma mansoni ap endonuclease 0.0019 0.0197 0.0197
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.2289 0.2289
Brugia malayi RNA binding protein 0.0063 0.3096 0.5968
Loa Loa (eye worm) hypothetical protein 0.0029 0.0871 0.1646
Echinococcus multilocularis peregrin 0.0029 0.0871 0.0871
Echinococcus multilocularis jumonji domain containing protein 0.004 0.1614 0.1614
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0871 0.1646
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0197 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2218 0.4192
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0197 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0197 0.0197
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0197 0.0381
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3096 0.3096
Schistosoma mansoni intermediate filament proteins 0.0027 0.0728 0.0728
Brugia malayi hypothetical protein 0.0025 0.0614 0.1183
Brugia malayi Bromodomain containing protein 0.0029 0.0871 0.1679
Loa Loa (eye worm) TAR-binding protein 0.0063 0.3096 0.5852
Loa Loa (eye worm) RNA binding protein 0.0063 0.3096 0.5852
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3096 0.3096
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.3096 0.5968
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.5187 0.5187
Schistosoma mansoni lamin 0.0027 0.0728 0.0728
Schistosoma mansoni hypothetical protein 0.0034 0.1191 0.1191
Schistosoma mansoni jumonji domain containing protein 0.0075 0.391 0.391
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.2289 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.2289 1
Schistosoma mansoni transient receptor potential channel 4 0.0096 0.529 0.529
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0871 0.3219
Brugia malayi jmjC domain containing protein 0.0035 0.127 0.2448
Loa Loa (eye worm) hypothetical protein 0.0025 0.0614 0.116
Brugia malayi MAP kinase sur-1 0.0051 0.2289 0.4414
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0728 0.1377
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0614 0.1991
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0197 0.0373
Schistosoma mansoni hypothetical protein 0.0168 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0614 0.6185
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2289 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.3151 0.3151
Echinococcus multilocularis tar DNA binding protein 0.0063 0.3096 0.3096
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2289 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0197 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0696 0.1316
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.3151 0.3151
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0614 0.6185
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0614 0.6185
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2218 0.4275
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.127 0.127
Brugia malayi Transient-receptor-potential like protein 0.0036 0.1323 0.255
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.127 0.127
Schistosoma mansoni hypothetical protein 0.0029 0.0871 0.0871
Echinococcus granulosus tar DNA binding protein 0.0063 0.3096 0.3096
Brugia malayi intermediate filament protein 0.0027 0.0728 0.1404
Leishmania major hypothetical protein, conserved 0.0025 0.0614 0.1991
Loa Loa (eye worm) hypothetical protein 0.0061 0.2941 0.5559
Schistosoma mansoni lamin 0.0027 0.0728 0.0728
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3096 0.3096
Plasmodium falciparum phd finger protein, putative 0.0029 0.0871 1
Schistosoma mansoni ap endonuclease 0.0019 0.0197 0.0197
Echinococcus granulosus transient receptor potential ion channel A 0.0093 0.5079 0.5079
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.127 0.2401
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.2289 0.2289
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2218 0.4275
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1191 0.2296
Brugia malayi jmjC domain containing protein 0.0095 0.5187 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3096 0.3096
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.3096 0.5852
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.2289 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0614 0.1991
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.2289 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.2289 0.2289
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.1323 0.1323
Loa Loa (eye worm) hypothetical protein 0.0027 0.0728 0.1377
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.3151 0.3151
Schistosoma mansoni transient receptor potential channel 0.0064 0.3151 0.3151
Onchocerca volvulus Alhambra homolog 0.0029 0.0871 1
Echinococcus granulosus peregrin 0.0029 0.0871 0.0871
Trypanosoma brucei protein kinase, putative 0.0051 0.2289 1
Brugia malayi TAR-binding protein 0.0063 0.3096 0.5968
Echinococcus multilocularis transient receptor potential gamma protein 0.0096 0.529 0.529
Echinococcus multilocularis geminin 0.0168 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.2226 0.4208
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0871 0.0871
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2289 1
Giardia lamblia PHD finger protein 15 0.0029 0.0871 0.3219
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2289 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0197 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.2891 0.5465
Echinococcus multilocularis musashi 0.0027 0.0728 0.0728
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0871 0.3219
Echinococcus granulosus lamin dm0 0.0027 0.0728 0.0728
Loa Loa (eye worm) hypothetical protein 0.005 0.2218 0.4192
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.2289 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0728 0.0728
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0197 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.1112 0.2102
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0728 0.1404
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0614 0.1991
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0871 0.0871
Echinococcus granulosus jumonji domain containing protein 0.004 0.1614 0.1614
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0197 0.0197
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3096 0.3096
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0871 0.0871
Schistosoma mansoni transient receptor potential channel 0.0096 0.529 0.529
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2289 1
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.1323 0.1323
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.2289 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0728 0.1377
Loa Loa (eye worm) hypothetical protein 0.0034 0.1191 0.2252
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0871 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.2289 0.4328
Loa Loa (eye worm) hypothetical protein 0.0036 0.1323 0.25
Echinococcus multilocularis lamin dm0 0.0027 0.0728 0.0728
Brugia malayi PHD-finger family protein 0.0029 0.0871 0.1679
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.5187 0.5187
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.2289 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.529 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.13 uM Cytotoxicity against HEK293 cells after 4 days by CCK-8 assay ChEMBL. 25062006
IC50 (functional) > 50 uM Cytotoxicity against human DU145 cells after 4 days by CCK-8 assay ChEMBL. 25062006
Inhibition (binding) = 0 % Inhibition of recombinant human DNA topoisomerase 1 assessed as relaxation of supercoiled DNA pBR322 at 100 uM after 30 mins using ethidium bromide staining by agarose gel electrophoresis ChEMBL. 25062006
Inhibition (binding) = 9.3 % Inhibition of recombinant human DNA topoisomerase 2alpha assessed as relaxation of supercoiled DNA pBR322 at 20 uM after 30 mins using ethidium bromide staining by agarose gel electrophoresis ChEMBL. 25062006
Inhibition (binding) = 100 % Inhibition of recombinant human DNA topoisomerase 2alpha assessed as relaxation of supercoiled DNA pBR322 at 100 uM after 30 mins using ethidium bromide staining by agarose gel electrophoresis ChEMBL. 25062006

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25062006

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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