Detailed information for compound 1024102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.259 | Formula: C15H12FNO3
  • H donors: 0 H acceptors: 1 LogP: 3.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)c1nc2c(o1)ccc(c2)F
  • InChi: 1S/C15H12FNO3/c1-18-11-5-9(6-12(8-11)19-2)15-17-13-7-10(16)3-4-14(13)20-15/h3-8H,1-2H3
  • InChiKey: CDAAULSRMBHYQW-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
Toxoplasma gondii NAC domain-containing protein 0.0072 0.1347 0.8231
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0859 0.0358
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.1347 0.1284
Echinococcus granulosus intermediate filament protein 0.0054 0.0784 0.0711
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.162 1
Echinococcus granulosus transcription factor btf3 0.0072 0.1347 0.1279
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.1494 0.166
Loa Loa (eye worm) hypothetical protein 0.0133 0.327 0.3302
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.162 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0482 0.0407
Leishmania major mitochondrial DNA polymerase beta 0.0328 0.9387 1
Schistosoma mansoni hypothetical protein 0.0175 0.4564 0.4719
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0784 0.0791
Trypanosoma cruzi transcription factor btf3, putative 0.0072 0.1347 0.0909
Leishmania major basic transcription factor 3a, putative 0.0072 0.1347 0.0589
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0181 0.4765 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0077 0.1494 0.9188
Schistosoma mansoni transcription factor btf3 0.0072 0.1347 0.1334
Schistosoma mansoni hypothetical protein 0.0175 0.4564 0.4719
Echinococcus multilocularis musashi 0.0054 0.0784 0.0711
Echinococcus granulosus lysosomal alpha glucosidase 0.0345 0.9905 0.9904
Brugia malayi Glycosyl hydrolases family 31 protein 0.0077 0.1494 0.1509
Plasmodium falciparum basic transcription factor 3b, putative 0.0072 0.1347 0.8231
Mycobacterium tuberculosis Conserved hypothetical protein 0.0173 0.4517 1
Brugia malayi RNA, U transporter 1 0.0089 0.189 0.1908
Echinococcus multilocularis lysosomal alpha glucosidase 0.0345 0.9905 0.9904
Echinococcus multilocularis geminin 0.0175 0.4564 0.4521
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0328 0.9387 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0482 0.0487
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.162 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0181 0.4765 0.4811
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0879 0.0806
Echinococcus multilocularis lamin dm0 0.0054 0.0784 0.0711
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.162 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.162 0.1553
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0482 0.0425
Schistosoma mansoni alpha-glucosidase 0.0297 0.84 0.8754
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.2714 0.274
Brugia malayi jmjC domain containing protein 0.0057 0.0879 0.0887
Onchocerca volvulus 0.0054 0.0784 0.0197
Loa Loa (eye worm) hypothetical protein 0.0053 0.0753 0.076
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0879 0.0806
Schistosoma mansoni intermediate filament proteins 0.0054 0.0784 0.0742
Loa Loa (eye worm) hypothetical protein 0.0054 0.0784 0.0791
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.162 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0077 0.1494 0.166
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0879 0.0887
Brugia malayi intermediate filament protein 0.0054 0.0784 0.0791
Brugia malayi Probable ClpP-like protease 0.0081 0.162 0.1635
Mycobacterium ulcerans hypothetical protein 0.0173 0.4517 0.9209
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0328 0.9387 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.1494 0.166
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.1494 0.166
Trypanosoma brucei glucosidase, putative 0.0077 0.1494 0.1521
Echinococcus multilocularis lamin 0.0054 0.0784 0.0711
Brugia malayi jmjC domain containing protein 0.0057 0.0879 0.0887
Trichomonas vaginalis sucrase-isomaltase, putative 0.0077 0.1494 0.166
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0077 0.1494 0.166
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0155 0.3966 0.3871
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0784 0.0791
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0181 0.4765 0.4811
Brugia malayi Glycosyl hydrolases family 31 protein 0.0345 0.9905 1
Leishmania major alpha glucosidase II subunit, putative 0.0077 0.1494 0.0762
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.162 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.1494 0.1076
Brugia malayi hypothetical protein 0.0133 0.327 0.3302
Echinococcus multilocularis neutral alpha glucosidase AB 0.0077 0.1494 0.1427
Echinococcus granulosus snurportin 1 0.0335 0.9585 0.9582
Brugia malayi beta-NAC-like protein 0.0072 0.1347 0.136
Onchocerca volvulus 0.0054 0.0784 0.0197
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.162 0.1553
Schistosoma mansoni lamin 0.0054 0.0784 0.0742
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0328 0.9387 1
Echinococcus multilocularis transcription factor btf3 0.0072 0.1347 0.1279
Loa Loa (eye worm) ICD-1 protein 0.0072 0.1347 0.136
Loa Loa (eye worm) hypothetical protein 0.0081 0.162 0.1635
Onchocerca volvulus 0.02 0.5348 1
Echinococcus multilocularis snurportin 1 0.0335 0.9585 0.9582
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.162 0.5
Plasmodium vivax basic transcription factor 3b, putative 0.0072 0.1347 0.8231
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0482 0.0407
Onchocerca volvulus 0.0181 0.4765 0.8749
Trypanosoma brucei transcription factor BTF3, putative 0.0072 0.1347 0.1363
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0125 0.3018 0.602
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.1494 0.166
Loa Loa (eye worm) hypothetical protein 0.0133 0.327 0.3302
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0482 0.0487
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0077 0.1494 0.0431
Echinococcus granulosus lamin dm0 0.0054 0.0784 0.0711
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.1347 0.1284
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0692 0.0645
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0155 0.3966 0.3655
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0181 0.4765 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0879 0.0842
Loa Loa (eye worm) hypothetical protein 0.0031 0.0078 0.0079
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0077 0.1494 0.166
Schistosoma mansoni alpha-glucosidase 0.0297 0.84 0.8754
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0844 0.034
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.1494 0.166
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0181 0.4765 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0077 0.1494 0.0431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0482 0.0425
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0181 0.4765 1
Onchocerca volvulus Huntingtin homolog 0.0133 0.327 0.5538
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0077 0.1494 0.1509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0482 0.0425
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.162 0.1621
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0181 0.4765 1
Trypanosoma cruzi transcription factor btf3, putative 0.0072 0.1347 0.0909
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.1494 0.1076
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.0879 0.0806
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0181 0.4765 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.162 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.075 0.0677
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0879 0.0842
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0181 0.4765 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0482 0.0407
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0181 0.4765 1
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0844 0.034
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0879 0.0842
Schistosoma mansoni alpha glucosidase 0.0077 0.1494 0.149
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.1347 0.1284
Onchocerca volvulus Huntingtin homolog 0.0133 0.327 0.5538
Schistosoma mansoni hypothetical protein 0.0335 0.9585 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0543 0.0499
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0155 0.3966 0.4177
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0181 0.4765 0.5
Toxoplasma gondii hypothetical protein 0.0053 0.0756 0.4395
Loa Loa (eye worm) hypothetical protein 0.0051 0.0692 0.0699
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0784 0.0791
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0335 0.9585 0.9677
Echinococcus granulosus neutral alpha glucosidase AB 0.0077 0.1494 0.1427
Schistosoma mansoni lamin 0.0054 0.0784 0.0742
Echinococcus multilocularis tumor protein p63 0.0348 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.2714 0.274
Echinococcus multilocularis lysosomal alpha glucosidase 0.0345 0.9905 0.9904
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0345 0.9905 1
Brugia malayi MH2 domain containing protein 0.0115 0.2714 0.274
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.075 0.0677
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0181 0.4765 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0879 0.0806
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0844 0.0822
Echinococcus granulosus geminin 0.0175 0.4564 0.4521
Echinococcus granulosus lamin 0.0054 0.0784 0.0711
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0482 0.0407
Brugia malayi Importin beta-1 subunit 0.0031 0.0078 0.0079
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.162 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 45.4 uM Antiproliferative activity against estrogen receptor positive human MCF7 cells after 72 hrs by MTT assay ChEMBL. 18666770

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.

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