Detailed information for compound 1735457

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.349 | Formula: C19H16FN3
  • H donors: 0 H acceptors: 1 LogP: 3.85 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1c(Cn2cncc2)cc2c1cc(C)cc2
  • InChi: 1S/C19H16FN3/c1-14-2-3-15-11-18(12-22-9-8-21-13-22)23(19(15)10-14)17-6-4-16(20)5-7-17/h2-11,13H,12H2,1H3
  • InChiKey: QOVFEIOHFULTPL-UHFFFAOYSA-N  

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
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0056 0.0211 0.0477
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0056 0.0211 0.0477
Echinococcus multilocularis FTZ F1 alpha 0.0056 0.0211 0.0477
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0056 0.0211 0.0477
Brugia malayi photoreceptor-specific nuclear receptor 0.0056 0.0211 0.0477
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0056 0.0211 0.0477
Toxoplasma gondii isocitrate dehydrogenase 0.0342 0.4429 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0342 0.4429 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0342 0.4429 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Entamoeba histolytica tartrate dehydrogenase, putative 0.0041 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0056 0.0211 0.0477
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0342 0.4429 1
Schistosoma mansoni retinoic acid receptor RXR 0.0056 0.0211 0.0211
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0056 0.0211 0.0211
Schistosoma mansoni steroid hormone receptor ad4bp 0.0056 0.0211 0.0211
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0342 0.4429 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0056 0.0211 0.0477
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0041 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0056 0.0211 0.0477
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0056 0.0211 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0056 0.0211 0.0211
Brugia malayi Steroid receptor seven-up type 2 0.0056 0.0211 0.0477
Loa Loa (eye worm) steroid hormone receptor 0.0056 0.0211 0.0477
Schistosoma mansoni coup transcription factor 0.0056 0.0211 0.0211
Brugia malayi ecdysteroid receptor 0.0056 0.0211 0.0477
Schistosoma mansoni thyroid hormone receptor 0.0056 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0056 0.0211 0.0477
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0056 0.0211 0.0477
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0342 0.4429 1
Schistosoma mansoni thyroid hormone receptor 0.0056 0.0211 0.0211
Schistosoma mansoni RAR-like nuclear receptor 0.0056 0.0211 0.0211
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0056 0.0211 0.0211
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0056 0.0211 0.0477
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0342 0.4429 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0056 0.0211 0.0477
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0342 0.4429 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0342 0.4429 0.5
Brugia malayi steroid hormone receptor 0.0056 0.0211 0.0477
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0056 0.0211 0.0477
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0056 0.0211 0.0477
Echinococcus multilocularis isocitrate dehydrogenase 0.0342 0.4429 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0342 0.4429 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0056 0.0211 0.0211
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0041 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0056 0.0211 0.0477
Toxoplasma gondii isocitrate dehydrogenase 0.0342 0.4429 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0342 0.4429 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0056 0.0211 0.0477
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0056 0.0211 0.0477
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0041 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0056 0.0211 0.0477
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0342 0.4429 0.5
Brugia malayi Isocitrate dehydrogenase 0.0342 0.4429 1
Onchocerca volvulus 0.0056 0.0211 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0056 0.0211 0.0477
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0056 0.0211 0.0211
Onchocerca volvulus Protein ultraspiracle homolog 0.0056 0.0211 0.5
Brugia malayi nuclear receptor NHR-88 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0056 0.0211 0.0477
Echinococcus granulosus FTZ F1 alpha 0.0056 0.0211 0.0477
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0056 0.0211 0.0477
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0342 0.4429 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0056 0.0211 0.0477
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0056 0.0211 0.0477
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Brugia malayi nuclear hormone receptor 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor-like 1 0.0056 0.0211 0.0477
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0056 0.0211 0.0211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0056 0.0211 0.0477
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0056 0.0211 0.0477
Brugia malayi isocitrate dehydrogenase 0.0342 0.4429 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0056 0.0211 0.0477
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0056 0.0211 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0056 0.0211 0.0477
Schistosoma mansoni nuclear hormone receptor 0.0056 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Loa Loa (eye worm) isocitrate dehydrogenase 0.0342 0.4429 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0342 0.4429 0.4429
Loa Loa (eye worm) hypothetical protein 0.0056 0.0211 0.0477
Onchocerca volvulus Bile acid receptor homolog 0.0056 0.0211 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0056 0.0211 0.0477
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0342 0.4429 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 56.83 nM Inhibition of human placental microsome aromatase after 30 mins by ELISA ChEMBL. 23403081
Ratio IC50 (binding) = 0.2909 Ratio of letrozole IC50 to compound IC50 for human placental microsome aromatase ChEMBL. 23403081

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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