Detailed information for compound 950831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.327 | Formula: C16H18N2O
  • H donors: 0 H acceptors: 0 LogP: 1.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCC(=C2C)CC1C=NC=N1
  • InChi: 1S/C16H18N2O/c1-11-12(7-14-9-17-10-18-14)3-4-13-8-15(19-2)5-6-16(11)13/h5-6,8-10,14H,3-4,7H2,1-2H3
  • InChiKey: USEMYRNZDIRDNB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni survival motor neuron protein 0.0048 0.0856 0.2721
Entamoeba histolytica hypothetical protein 0.0032 0.0072 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.009 0.2952 0.2901
Brugia malayi Melibiase family protein 0.006 0.1473 0.1411
Brugia malayi chromobox protein homolog 3 0.0039 0.041 0.034
Onchocerca volvulus 0.0048 0.0856 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.009 0.2952 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.0495 0.1469
Entamoeba histolytica hypothetical protein 0.0032 0.0072 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.0495 0.1469
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.009 0.2952 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1473 0.1473
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.041 0.479
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0554 0.0969
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0554 0.0969
Toxoplasma gondii melibiase subfamily protein 0.009 0.2952 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0856 0.0789
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0554 0.6473
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.004 0.0495 0.0495
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.006 0.1473 0.4865
Brugia malayi MH2 domain containing protein 0.0118 0.4312 0.4271
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.009 0.2952 0.2901
Echinococcus multilocularis chromobox protein 1 0.0069 0.1897 0.1838
Loa Loa (eye worm) hypothetical protein 0.0039 0.041 0.041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.004 0.0495 0.1469
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Entamoeba histolytica hypothetical protein 0.0032 0.0072 0.5
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1897 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4312 0.4312
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.0495 0.0426
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.009 0.2952 1
Brugia malayi Heterochromatin protein 1 0.0069 0.1897 0.1838
Entamoeba histolytica hypothetical protein 0.0032 0.0072 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.009 0.2952 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.006 0.1473 0.4865
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1897 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.0495 0.0426
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.006 0.1473 0.7148
Schistosoma mansoni chromobox protein 0.0069 0.1897 0.6338
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.004 0.0495 0.0426
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.004 0.0495 0.0426
Echinococcus multilocularis chromobox protein 1 0.0069 0.1897 0.1838
Echinococcus granulosus survival motor neuron protein 1 0.0234 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4312 0.4312
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1897 0.1897
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.004 0.0495 0.0426
Echinococcus granulosus chromobox protein 1 0.0069 0.1897 0.1838
Echinococcus multilocularis survival motor neuron protein 1 0.0234 1 1
Echinococcus granulosus chromobox protein 1 0.0069 0.1897 0.1838
Schistosoma mansoni hypothetical protein 0.0048 0.0856 0.2721
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.009 0.2952 0.2901
Schistosoma mansoni chromobox protein 0.0069 0.1897 0.6338

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 uM Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH ChEMBL. 19072235

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.

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