Detailed information for compound 925293

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.792 | Formula: C18H16ClN3O2
  • H donors: 0 H acceptors: 3 LogP: 4.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nnn(c1c1ccc(cc1)Cl)Cc1ccccc1
  • InChi: 1S/C18H16ClN3O2/c1-2-24-18(23)16-17(14-8-10-15(19)11-9-14)22(21-20-16)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
  • InChiKey: URSRAYMEPZSERQ-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 cytochrome P450 0.0004 0.001 0.0011
Mycobacterium leprae Conserved hypothetical protein 0.0004 0.001 0.5
Mycobacterium leprae putative cytochrome p450 0.0004 0.001 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.2533 0.2993
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0082 0.2533 0.2993
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0082 0.2533 0.2993
Onchocerca volvulus 0.0028 0.0771 0.5
Schistosoma mansoni glutaminase 0.0264 0.8441 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0312 1 1
Toxoplasma gondii hypothetical protein 0.0082 0.2533 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.1186 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0312 1 0.5
Echinococcus granulosus carbonic anhydrase 0.0082 0.2533 0.4564
Loa Loa (eye worm) hypothetical protein 0.0082 0.2533 0.2993
Schistosoma mansoni cpg binding protein 0.0029 0.0823 0.0974
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0312 1 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.2533 0.3001
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0175 0.5537 0.6556
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.2533 0.2993
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1774 0.1767
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1774 0.2102
Brugia malayi F/Y-rich N-terminus family protein 0.0008 0.0146 0.0162
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0175 0.5537 0.656
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1774 0.6995
Loa Loa (eye worm) hypothetical protein 0.0082 0.2533 0.2993
Schistosoma mansoni hypothetical protein 0.0004 0.001 0.0011
Trichomonas vaginalis glutaminase, putative 0.0264 0.8441 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0095 0.0154
Schistosoma mansoni carbonic anhydrase 0.0082 0.2533 0.3001
Schistosoma mansoni hypothetical protein 0.0036 0.1041 0.1234
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1041 0.1234
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0149 0.0253
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.1186 1
Schistosoma mansoni hypothetical protein 0.0082 0.2533 0.3001
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.2533 0.3001
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0312 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0175 0.5537 0.656
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1774 0.1767
Loa Loa (eye worm) glutaminase 2 0.0264 0.8441 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.2533 0.2993
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1774 0.1767
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0082 0.2533 0.2993
Schistosoma mansoni cpg binding protein 0.0028 0.0771 0.0914
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0175 0.5537 0.6556
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0312 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0175 0.5537 1
Mycobacterium ulcerans glutaminase 0.0264 0.8441 0.8439
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0175 0.5537 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.1186 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1774 0.3193
Echinococcus granulosus carbonic anhydrase 0.0082 0.2533 0.4564
Echinococcus granulosus cpg binding protein 0.0029 0.0823 0.1471
Loa Loa (eye worm) glutaminase 0.0264 0.8441 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1041 0.1866
Echinococcus granulosus carbonic anhydrase II 0.0175 0.5537 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1577 0.6211
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.1186 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0175 0.5537 1
Leishmania major carbonic anhydrase-like protein 0.0175 0.5537 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0095 0.0112
Echinococcus multilocularis carbonic anhydrase II 0.0175 0.5537 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0771 0.0903
Echinococcus multilocularis carbonic anhydrase 0.0082 0.2533 0.4564
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0095 0.0154
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1774 0.3193
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0149 0.0253
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0175 0.5537 0.6556
Echinococcus multilocularis cpg binding protein 0.0029 0.0823 0.1471
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0095 0.0154
Brugia malayi hypothetical protein 0.0036 0.1041 0.1224
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0149 0.0166
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1774 0.3193
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0312 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1774 0.2102
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0312 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.1186 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0771 0.0903
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0095 0.0154
Echinococcus multilocularis carbonic anhydrase 0.0082 0.2533 0.4564
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1774 0.1767
Loa Loa (eye worm) carbonic anhydrase 3 0.0175 0.5537 0.6556
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1041 0.1866
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1781 0.211
Echinococcus granulosus carbonic anhydrase 0.0082 0.2533 0.4564
Loa Loa (eye worm) hypothetical protein 0.0082 0.2533 0.2993
Brugia malayi glutaminase DH11.1 0.0264 0.8441 1
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.2533 0.3001
Schistosoma mansoni cpg binding protein 0.0029 0.0823 0.0974
Echinococcus multilocularis carbonic anhydrase 0.0082 0.2533 0.4564

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.45 Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry ChEMBL. 25155384
Ki (binding) = 0.36 uM Inhibition of recombinant human CYP19A1 assessed as inhibition of DBF conversion to fluorescein by-product by fluorometry ChEMBL. 25155384

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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