Detailed information for compound 1717374

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.426 | Formula: C21H23N3O3
  • H donors: 2 H acceptors: 4 LogP: 3.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cnn(c1)c1ccc(cc1)C(=O)O)NC1C2CC3CC1CC(C2)C3
  • InChi: 1S/C21H23N3O3/c25-20(23-19-15-6-12-5-13(8-15)9-16(19)7-12)17-10-22-24(11-17)18-3-1-14(2-4-18)21(26)27/h1-4,10-13,15-16,19H,5-9H2,(H,23,25)(H,26,27)
  • InChiKey: UTFOVDDUIJFPBM-UHFFFAOYSA-N  

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
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.121 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1318 0.912 1
Brugia malayi Receptor family ligand binding region containing protein 0.0297 0.088 0.1122
Echinococcus granulosus metabotropic glutamate receptor 2 0.0971 0.6319 0.6319
Schistosoma mansoni metabotropic glutamate receptor 0.0565 0.3042 0.3335
Schistosoma mansoni metabotropic glutamate receptor 0.0971 0.6319 0.6929
Loa Loa (eye worm) glutamate receptor 0.0456 0.2162 0.2162
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.121 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0297 0.088 0.088
Loa Loa (eye worm) glutamate receptor 0.1159 0.7838 0.7838
Loa Loa (eye worm) hypothetical protein 0.1427 1 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0297 0.088 0.088
Loa Loa (eye worm) hypothetical protein 0.0297 0.088 0.088
Onchocerca volvulus Poor gastrulation protein homolog 0.0188 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0971 0.6319 0.6319
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1427 1 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0188 0 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0565 0.3042 0.3881
Brugia malayi Metabotropic glutamate receptor precursor. 0.1159 0.7838 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.105 0.6958 0.8878

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 uM Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay ChEMBL. 23088558

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.