Detailed information for compound 417405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.793 | Formula: C18H17ClN2O
  • H donors: 1 H acceptors: 2 LogP: 4.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)c1nn(c2c1cccc2Cl)C1CCCC1
  • InChi: 1S/C18H17ClN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2
  • InChiKey: NDUBFDHNGRZGIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References

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
Mycobacterium ulcerans hypothetical protein 0.0485 0.4609 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.013 0.0731 0.0626
Schistosoma mansoni hypothetical protein 0.098 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0436 0.4072 0.4005
Schistosoma mansoni DNA polymerase gamma 0.01 0.0414 0.0414
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0921 0.9363 0.9355
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.013 0.0731 0.0626
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.098 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0921 0.9363 0.9355
Trypanosoma brucei DNA polymerase beta thumb, putative 0.013 0.0731 0.0626
Leishmania major mitochondrial DNA polymerase beta 0.0921 0.9363 0.9355
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.098 1 1
Plasmodium vivax DNA polymerase alpha, putative 0.0135 0.0794 0.5
Trichomonas vaginalis conserved hypothetical protein 0.098 1 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0135 0.0794 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.098 1 1
Loa Loa (eye worm) hypothetical protein 0.0229 0.1818 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0436 0.4072 0.4005
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0167 0.1137 0.0754
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.098 1 1
Toxoplasma gondii hypothetical protein 0.0149 0.0939 1
Schistosoma mansoni hypothetical protein 0.0084 0.0238 0.0238
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.098 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.098 1 1
Entamoeba histolytica hypothetical protein, conserved 0.098 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0485 0.4609 0.5
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0167 0.1137 0.1137
Trypanosoma brucei RNA helicase, putative 0.0084 0.0238 0.0127
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0167 0.1137 0.0754
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.098 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.104 0.0938
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0921 0.9363 0.9355
Entamoeba histolytica DNA repair and recombination protein, putative 0.098 1 0.5
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0229 0.1818 0.5
Giardia lamblia Rrm3p helicase 0.098 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0436 0.4072 0.4005
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.013 0.0731 0.0626
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.098 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 98 nM Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity ChEMBL. 15588074
EC50 (binding) = 98 nM Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity ChEMBL. 15588074
Efficacy (binding) = 36 % Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity at 10 uM relative to 17beta-estradiol ChEMBL. 15588074
Efficacy (binding) = 36 % Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity at 10 uM relative to 17beta-estradiol ChEMBL. 15588074
Efficacy (binding) = 94 % Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription at 10 uM relative to 17beta-estradiol ChEMBL. 15588074
Efficacy (binding) = 94 % Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription at 10 uM relative to 17beta-estradiol ChEMBL. 15588074
IC50 (binding) = 18 nM Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription ChEMBL. 15588074
IC50 (binding) = 18 nM Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription ChEMBL. 15588074

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.