Detailed information for compound 368871

Basic information

Technical information
  • TDR Targets ID: 368871
  • Name: 9a-butyl-6-(furan-2-yl)-2,8,9,10-tetrahydroin deno[2,1-e]benzotriazol-7-one
  • MW: 347.41 | Formula: C21H21N3O2
  • H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC12CCC(=O)C(=C2c2c(C1)c1nn[nH]c1cc2)c1ccco1
  • InChi: 1S/C21H21N3O2/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)
  • InChiKey: AYXPBYVGQSZELF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9a-butyl-6-(2-furyl)-2,8,9,10-tetrahydroindeno[2,1-e]benzotriazol-7-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL References
Homo sapiens estrogen receptor 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
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0052 0.9034 0.9034
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0052 0.9034 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0055 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0052 0.9034 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0037 0.5141 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0052 0.9034 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0052 0.9034 0.9034
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0055 1 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0037 0.5141 0.5141
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0052 0.9034 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0037 0.5141 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0037 0.5141 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.0055 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0052 0.9034 0.9034
Treponema pallidum methionine aminopeptidase (map) 0.0037 0.5141 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0052 0.9034 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0052 0.9034 0.9034
Toxoplasma gondii methionine aminopeptidase 0.0037 0.5141 0.5141
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0055 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0037 0.5141 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0055 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0055 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0037 0.5141 0.5
Toxoplasma gondii methionine aminopeptidase 0.0055 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0052 0.9034 0.5
Chlamydia trachomatis methionine aminopeptidase 0.0037 0.5141 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0055 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0052 0.9034 0.9034
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0055 1 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0055 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0052 0.9034 0.9034
Loa Loa (eye worm) methionine aminopeptidase type I 0.0055 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0052 0.9034 0.9034
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0037 0.5141 0.5141
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0037 0.5141 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0037 0.5141 0.5
Leishmania major methionine aminopeptidase 2, putative 0.0052 0.9034 0.9034
Echinococcus multilocularis methionyl aminopeptidase 2 0.0052 0.9034 0.8012
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0055 1 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0037 0.5141 0.5141
Entamoeba histolytica methionine aminopeptidase, putative 0.0052 0.9034 0.5
Giardia lamblia Methionine aminopeptidase 0.0052 0.9034 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 44 % Agonist activity at human recombinant ERalpha expressed in HEK293 cells relative to estradiol by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
Activity (functional) = 44 % Agonist activity at human recombinant ERalpha expressed in HEK293 cells relative to estradiol by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
Activity (functional) = 82 % Agonist activity at human ERbeta receptor expressed in HEK293 cells relative to estradiol by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
Activity (functional) = 82 % Agonist activity at human ERbeta receptor expressed in HEK293 cells relative to estradiol by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
EC50 (functional) = 6.5 nM Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
EC50 (functional) = 6.5 nM Agonist activity at human recombinant ERbeta expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
EC50 (functional) = 870 nM Agonist activity at human recombinant ERalpha expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
EC50 (functional) = 870 nM Agonist activity at human recombinant ERalpha expressed in HEK293 cells by alkaline phosphatase reporter gene transactivation assay ChEMBL. 16777408
IC50 (binding) = 7.4 nM Binding affinity to human recombinant ERbeta by scintillation proximity assay ChEMBL. 16777408
IC50 (binding) = 7.4 nM Binding affinity to human recombinant ERbeta by scintillation proximity assay ChEMBL. 16777408
IC50 (binding) = 1119 nM Binding affinity to human recombinant ERalpha by scintillation proximity assay ChEMBL. 16777408
IC50 (binding) = 1119 nM Binding affinity to human recombinant ERalpha by scintillation proximity assay ChEMBL. 16777408
Ratio EC50 (functional) = 134 Selectivity, EC50 for ERbeta over EC50 for ERalpha ChEMBL. 16777408
Ratio IC50 (binding) = 151 Selectivity, IC50 for ERbeta over IC50 for ERalpha ChEMBL. 16777408

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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