Detailed information for compound 37641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.749 | Formula: C18H12ClF3N2O
  • H donors: 1 H acceptors: 3 LogP: 4.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(c1cncnc1)(c1ccc(cc1)C(F)(F)F)O
  • InChi: 1S/C18H12ClF3N2O/c19-16-7-5-13(6-8-16)17(25,15-9-23-11-24-10-15)12-1-3-14(4-2-12)18(20,21)22/h1-11,25H
  • InChiKey: YNWYQQUQEXUBNN-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
Rattus norvegicus Cytochrome P450 19A1 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
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 473 aa 18.8 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 19A1   508 aa 450 aa 21.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 465 aa 21.5 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 19A1   508 aa 464 aa 24.6 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 19A1   508 aa 448 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major thymidylate kinase-like protein 0.0297203 1 1
Echinococcus multilocularis thymidylate kinase 0.0297203 1 0.5
Plasmodium falciparum thymidylate kinase 0.0297203 1 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0297203 1 0.5
Onchocerca volvulus Putative thymidylate kinase 0.0297203 1 0.5
Echinococcus granulosus thymidylate kinase 0.0297203 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0297203 1 1
Schistosoma mansoni thymidylate kinase 0.0297203 1 0.5
Toxoplasma gondii thymidylate kinase 0.0297203 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0297203 1 1
Plasmodium vivax thymidylate kinase, putative 0.0297203 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0297203 1 1
Giardia lamblia CDC8 0.0297203 1 1
Schistosoma mansoni thymidylate kinase 0.0297203 1 0.5
Loa Loa (eye worm) thymidylate kinase 0.0297203 1 0.5
Leishmania major thymidine kinase, putative 0.0215231 0.542714 0.542714
Schistosoma mansoni hypothetical protein 0.0297203 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0297203 1 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0297203 1 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0297203 1 0.5
Treponema pallidum thymidylate kinase (tmk) 0.0297203 1 0.5
Brugia malayi thymidylate kinase 0.0297203 1 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0297203 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0297203 1 1
Trypanosoma cruzi thymidine kinase, putative 0.0215231 0.542714 0.542714
Trypanosoma cruzi thymidylate kinase, putative 0.0297203 1 1
Chlamydia trachomatis thymidylate kinase 0.0297203 1 0.5
Mycobacterium ulcerans thymidylate kinase 0.0297203 1 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0215231 0.542714 0.542714

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.066 uM In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]-androstenedione and NADPH-generating system. ChEMBL. 3612685
EC50 (binding) = 0.066 uM In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]-androstenedione and NADPH-generating system. ChEMBL. 3612685
IC50 (functional) = 0.197 uM Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen expressing the beta- galactosidase gene infected rat L6 cells after 96 hrs ChEMBL. 22536986

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 22536986

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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