Detailed information for compound 518309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.496 | Formula: C20H33N3
  • H donors: 0 H acceptors: 2 LogP: 5.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC12CCC(CC1)(CC2)c1nnc2n1CCCCC2
  • InChi: 1S/C20H33N3/c1-2-3-6-9-19-10-13-20(14-11-19,15-12-19)18-22-21-17-8-5-4-7-16-23(17)18/h2-16H2,1H3
  • InChiKey: MSONQQBYNKCMEF-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
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 thymidylate synthase ThyA (ts) (TSASE) 0.324 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.1577 0.4611 0.4611
Trichomonas vaginalis conserved hypothetical protein 0.1541 0.4495 1
Onchocerca volvulus 0.324 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.324 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.324 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0695 0.1751 0.1751
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.324 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0154 0 0.5
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0385 0.0748 0.0748
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0154 0 0.5
Echinococcus granulosus thymidylate synthase 0.324 1 1
Echinococcus multilocularis thymidylate synthase 0.324 1 1
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0385 0.0748 0.0748
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.324 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.1577 0.4611 0.4611
Brugia malayi hypothetical protein 0.1541 0.4495 0.4495
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0385 0.0748 0.0748
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.1577 0.4611 0.4611
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1541 0.4495 0.4495
Leishmania major dihydrofolate reductase-thymidylate synthase 0.324 1 1
Mycobacterium tuberculosis Hypothetical protein 0.1541 0.4495 0.4495
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.324 1 1
Giardia lamblia CDC8 0.0154 0 0.5
Loa Loa (eye worm) thymidylate synthase 0.324 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.324 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0695 0.1751 0.1751
Treponema pallidum thymidylate kinase (tmk) 0.0154 0 0.5
Chlamydia trachomatis thymidylate kinase 0.0154 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.324 1 1
Mycobacterium ulcerans thymidylate synthase 0.324 1 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0385 0.0748 0.0748

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.3 Inhibition of 11beta-HSD1 (unknown origin) ChEMBL. 18314331
Log IC50 (binding) = 8.3 Inhibition of 11beta-HSD1 (unknown origin) ChEMBL. 18314331

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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