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