Detailed information for compound 410685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.539 | Formula: C24H33F3N4O3
  • H donors: 3 H acceptors: 4 LogP: 2.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)(C)C)N[C@@H]1C2C[C@]3(CC1C[C@@](C2)(C3)O)O
  • InChi: 1S/C24H33F3N4O3/c1-21(2,20(32)29-19-15-9-22(33)11-16(19)12-23(34,10-15)14-22)31-7-5-30(6-8-31)18-4-3-17(13-28-18)24(25,26)27/h3-4,13,15-16,19,33-34H,5-12,14H2,1-2H3,(H,29,32)/t15?,16?,19-,22-,23+
  • InChiKey: GWLIXGZMSITJSQ-PRKLCYHFSA-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
Mus musculus hydroxysteroid 11-beta dehydrogenase 1 Starlite/ChEMBL References
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 246 aa 25.2 %
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
Schistosoma mansoni GST class-mu 0.0047 0 0.5
Plasmodium vivax glutathione S-transferase, putative 0.0047 0 0.5
Plasmodium falciparum glutathione S-transferase 0.0047 0 0.5
Echinococcus granulosus glutathione S transferase Mu 1 0.0383 0.5348 1
Echinococcus multilocularis glutathione S-transferase 0.0047 0 0.5
Echinococcus multilocularis glutathione s transferase mu 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.2392 0.5
Echinococcus multilocularis glutathione S transferase 0.0047 0 0.5
Brugia malayi glutathione transferase 0.0197 0.2392 0.5
Schistosoma mansoni glutathione-S-transferase 0.0047 0 0.5
Echinococcus multilocularis prostaglandin H2 D isomerase 0.0047 0 0.5
Echinococcus multilocularis glutathione S transferase 0.0047 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0676 1 0.5
Schistosoma mansoni Glutathione S-transferase 28 kDa (GST 28) (GST class-mu) 0.0047 0 0.5
Echinococcus multilocularis glutathione S transferase 0.0047 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) < 1 L/hr.Kg Intrinsic clearance in human liver microsomes at 1 uM ChEMBL. 17201418
CL (ADMET) = 23 L/hr.Kg Intrinsic clearance in mouse liver microsomes at 1 uM ChEMBL. 17201418
IC50 (binding) = 430 nM Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA ChEMBL. 17201418
IC50 (binding) = 430 nM Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA ChEMBL. 17201418
Ki (binding) = 10 nM Inhibition of human 11beta-HSD1 expressed in E. coli by SPA ChEMBL. 17201418
Ki (binding) = 10 nM Inhibition of human 11beta-HSD1 expressed in E. coli by SPA ChEMBL. 17201418
Ki (binding) = 470 nM Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA ChEMBL. 17201418
Ki (binding) = 470 nM Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA ChEMBL. 17201418

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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