Detailed information for compound 978936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.521 | Formula: C23H25F4N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C1CCN(C1)c1cccc(c1)S(=O)(=O)N1CCN(C[C@H]1C)c1ccc(cc1C(F)(F)F)F
  • InChi: 1S/C23H25F4N3O4S/c1-15-13-29(21-6-5-17(24)11-20(21)23(25,26)27)9-10-30(15)35(33,34)19-4-2-3-18(12-19)28-8-7-16(14-28)22(31)32/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,31,32)/t15-,16?/m1/s1
  • InChiKey: JBRZAADBTXLKHT-AAFJCEBUSA-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
Mus musculus 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 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid 11-beta dehydrogenase 1 292 aa 246 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.0791 1
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0095 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0343 0.4773 1
Brugia malayi beta-lactamase 0.0041 0.0034 0.0431
Loa Loa (eye worm) tyrosinase 1 0.0089 0.0791 1
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0034 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0034 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0034 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0095 0.5
Trypanosoma brucei RNA helicase, putative 0.0213 0.2731 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0343 0.4773 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0089 0.0791 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0279 0.3532
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0343 0.4773 0.4755
Brugia malayi beta-lactamase family protein 0.0041 0.0034 0.0431
Trichomonas vaginalis esterase, putative 0.0041 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0431
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0431
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0034 0.0125
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.0791 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0343 0.4773 0.4755
Onchocerca volvulus 0.0089 0.0791 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.026 0.347 0.3448
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0279 0.3532
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0279 0.3532
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0343 0.4773 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0431
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0034 0.5
Onchocerca volvulus 0.0089 0.0791 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0089 0.0791 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.0791 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0034 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0279 0.3532
Onchocerca volvulus 0.0089 0.0791 1
Leishmania major hypothetical protein, conserved 0.0041 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0431
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0343 0.4773 0.4755
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0791 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0034 0.0431
Schistosoma mansoni hypothetical protein 0.0213 0.2731 1
Onchocerca volvulus 0.0089 0.0791 1
Schistosoma mansoni tyrosinase precursor 0.0089 0.0791 0.2896
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0343 0.4773 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.0089 0.0791 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0034 0.5
Loa Loa (eye worm) beta-lactamase 0.0041 0.0034 0.0431
Mycobacterium leprae Probable lipase LipE 0.0041 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0431
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0095 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0095 0.5
Brugia malayi ShTK domain containing protein 0.0089 0.0791 1
Schistosoma mansoni tyrosinase precursor 0.0089 0.0791 0.2896
Loa Loa (eye worm) hypothetical protein 0.0041 0.0034 0.0431
Loa Loa (eye worm) ShTK domain-containing protein 0.0089 0.0791 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0034 0.0431
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0034 0.5
Toxoplasma gondii ABC1 family protein 0.0041 0.0034 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0034 0.0125
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0343 0.4773 0.4755
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0034 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0676 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0791 1
Brugia malayi beta-lactamase family protein 0.0041 0.0034 0.0431
Entamoeba histolytica fatty acid elongase, putative 0.0045 0.0095 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of 11betaHSD2 at 100 uM by cell based assay ChEMBL. 18578516
CL (ADMET) = 55 ml/min.kg Clearance in mouse at 2 mg/kg, iv ChEMBL. 18578516
F (ADMET) = 100 % Oral bioavailability in mouse at 30 mg/kg ChEMBL. 18578516
IC50 (binding) = 0.01 uM Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay ChEMBL. 18578516
IC50 (binding) = 0.09 uM Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum ChEMBL. 18578516
IC50 (binding) = 0.16 uM Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay ChEMBL. 18578516
Inhibition (functional) = 36 % Ex vivo inhibition of 11betaHSD1 in C57BL/6 mouse assessed as conversion of [3H]cortisone to [3H]cortisole in liver at 30 mg/kg, po ChEMBL. 18578516

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.