Detailed information for compound 1993849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.479 | Formula: C23H28N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC[C@]2(CC1)CCN(C(=O)O2)[C@H](c1ccc(cc1)c1ccn(c(=O)c1)C)C
  • InChi: 1S/C23H28N2O4/c1-16(25-14-12-23(29-22(25)28)10-7-20(26)8-11-23)17-3-5-18(6-4-17)19-9-13-24(2)21(27)15-19/h3-6,9,13,15-16,20,26H,7-8,10-12,14H2,1-2H3/t16-,20?,23-/m0/s1
  • InChiKey: IEGNJDCOQICDJD-UHHIRSBGSA-N  


Substructure search Similarity search

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium tuberculosis Probable oxidoreductase 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
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0162 0.4542 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0052 0.1117 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0162 0.4542 0.4542
Trypanosoma cruzi tyrosine phosphatase, putative 0.0052 0.1117 1
Mycobacterium ulcerans short chain dehydrogenase 0.0338 1 1
Leishmania major hypothetical protein, unknown function 0.0052 0.1117 0.2197
Onchocerca volvulus 0.0016 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0162 0.4542 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.018 0.5085 0.5085
Trichomonas vaginalis conserved hypothetical protein 0.018 0.5085 1
Trypanosoma brucei oxidoreductase-like protein 0.0016 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0162 0.4542 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0162 0.4542 0.4542
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0162 0.4542 0.5
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0052 0.1117 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.018 0.5085 0.5085
Plasmodium falciparum enoyl-acyl carrier reductase 0.0162 0.4542 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0162 0.4542 1
Leishmania major phosphoinositide phosphatase 0.018 0.5085 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 330 nM BindingDB_Patents: Homogeneous Time-Resolved Fluorescence Assay. In vitro inhibition of 11beta -HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 uM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665X10000/Em615). ChEMBL. No reference

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

No literature references available for this target.

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