Detailed information for compound 917485

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.35 | Formula: C17H19N3O4
  • H donors: 0 H acceptors: 2 LogP: 0.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCOC(C1)Cn1cncc1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C17H19N3O4/c21-17(8-13-1-2-15-16(7-13)24-12-23-15)20-5-6-22-14(10-20)9-19-4-3-18-11-19/h1-4,7,11,14H,5-6,8-10,12H2
  • InChiKey: CLMYNCAHIHXINI-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
Brugia malayi Papain family cysteine protease containing protein 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0719 0.3182 0.3182
Onchocerca volvulus 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1074 1 1
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Echinococcus granulosus cathepsin l1 0.1074 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0719 0.3182 0.3182
Entamoeba histolytica cysteine protease, putative 0.1074 1 1
Onchocerca volvulus 0.1074 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0719 0.3182 0.3182
Echinococcus granulosus cathepsin L cysteine proteinase 0.1074 1 1
Echinococcus multilocularis cysteine protease 0.1074 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.1074 1 1
Onchocerca volvulus Cathepsin L homolog 0.1074 1 1
Brugia malayi Cathepsin L-like precursor 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Loa Loa (eye worm) ctsf protein 0.1074 1 1
Loa Loa (eye worm) hypothetical protein 0.1074 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.1074 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0719 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0719 0.3182 0.3182
Loa Loa (eye worm) fibroinase 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.1074 1 1
Brugia malayi cathepsin L-like precursor 0.0719 0.3182 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.1074 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.1074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Entamoeba histolytica cysteine proteinase, putative 0.1074 1 1
Onchocerca volvulus 0.1074 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0719 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1074 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.1074 1 1
Onchocerca volvulus 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Plasmodium vivax vivapain-2 0.1074 1 1
Brugia malayi Cathepsin L-like precursor 0.1074 1 1
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Plasmodium vivax vivapain-2 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Onchocerca volvulus Cathepsin F homolog 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Onchocerca volvulus 0.1074 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Echinococcus granulosus cathepsin l1 0.0719 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Echinococcus multilocularis cysteine protease 0.1074 1 1
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Loa Loa (eye worm) cysteine protease 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.1074 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.1074 1 1
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Brugia malayi Cathepsin L-like precursor 0.1074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 1 1
Onchocerca volvulus 0.1074 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Leishmania major cathepsin L-like protease 0.1074 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1074 1 1
Onchocerca volvulus 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1074 1 1
Leishmania major cysteine peptidase A (CPA) 0.1074 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Toxoplasma gondii cathepsin CPL 0.1074 1 0.5
Onchocerca volvulus Cathepsin L homolog 0.1074 1 1
Brugia malayi Cathepsin L-like precursor 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1074 1 1
Entamoeba histolytica cysteine proteinase, putative 0.1074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0719 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0719 0.3182 0.3182
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1074 1 1
Brugia malayi Cathepsin L-like precursor 0.1074 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.1074 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46.7 nM Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis ChEMBL. 21604760

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.