Detailed information for compound 443658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.474 | Formula: C21H29N3O2
  • H donors: 1 H acceptors: 1 LogP: 3.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N=C(OC21CCN(CC2)Cc1ccccc1)NC1CCCCCC1
  • InChi: 1S/C21H29N3O2/c25-19-21(26-20(23-19)22-18-10-6-1-2-7-11-18)12-14-24(15-13-21)16-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,22,23,25)
  • InChiKey: SFHSHHPLIZWBRR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0106 0.0941 0.0941
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0499 1 1
Giardia lamblia Methionine aminopeptidase 0.0499 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.009 0.0566 0.0901
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.009 0.0566 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0499 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0499 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0499 1 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.009 0.0566 0.0566
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0499 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0106 0.0941 0.0941
Toxoplasma gondii methionine aminopeptidase 0.009 0.0566 0.0566
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0499 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.009 0.0566 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0499 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0499 1 1
Leishmania major methionine aminopeptidase 2, putative 0.0499 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0499 1 1
Brugia malayi Methionine aminopeptidase protein type I 0.0106 0.0941 0.0941
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.6287 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0106 0.0941 0.0941
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.009 0.0566 0.0566
Toxoplasma gondii methionine aminopeptidase 0.0106 0.0941 0.0941
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0106 0.0941 0.0941
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.009 0.0566 0.0901
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.009 0.0566 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0106 0.0941 0.0941
Plasmodium vivax methionine aminopeptidase 1a, putative 0.009 0.0566 0.0566
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0499 1 1
Treponema pallidum methionine aminopeptidase (map) 0.009 0.0566 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.009 0.0566 0.0566
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0106 0.0941 0.0941
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0499 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0106 0.0941 0.0941
Loa Loa (eye worm) methionine aminopeptidase type I 0.0106 0.0941 0.0941
Loa Loa (eye worm) initiation factor 2-associated protein 0.0499 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0106 0.0941 0.0941
Chlamydia trachomatis methionine aminopeptidase 0.009 0.0566 1
Plasmodium falciparum methionine aminopeptidase 2 0.0499 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0499 1 1
Echinococcus granulosus methionyl aminopeptidase 2 0.0499 1 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0499 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.009 0.0566 0.0901
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.009 0.0566 0.0566
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0106 0.0941 0.0941
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.6287 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0106 0.0941 0.0941
Entamoeba histolytica methionine aminopeptidase, putative 0.0499 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.009 0.0566 0.0566
Mycobacterium ulcerans methionine aminopeptidase MapB 0.009 0.0566 0.0901

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) 0 Intrinsic clearance in human liver microsomes ChEMBL. 17600707
CL (ADMET) 0 Intrinsic clearance in rat liver microsomes ChEMBL. 17600707
IC50 (binding) Inhibition of 11beta-HSD1 in human adipocytes ChEMBL. 17600707
IC50 (binding) 0 Inhibition of 11beta-HSD1 in human adipocytes ChEMBL. 17600707
Ki (binding) > 10000 nM Binding affinity to human 11beta-HSD1 by SPA assay ChEMBL. 17600707
Ki (binding) > 10000 nM Binding affinity to human 11beta-HSD1 by SPA assay ChEMBL. 17600707

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.