Detailed information for compound 1052335

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.501 | Formula: C22H24F5N3O3S
  • H donors: 0 H acceptors: 2 LogP: 3.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1ccc(cc1F)N1CCOCC1
  • InChi: 1S/C22H24F5N3O3S/c1-15-14-29(20-4-2-16(23)12-18(20)22(25,26)27)6-7-30(15)34(31,32)21-5-3-17(13-19(21)24)28-8-10-33-11-9-28/h2-5,12-13,15H,6-11,14H2,1H3/t15-/m1/s1
  • InChiKey: RJHPFQXASHHUEK-OAHLLOKOSA-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 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
Loa Loa (eye worm) cytochrome P450 family protein 0.0332 0.0495 0.0571
Loa Loa (eye worm) cytochrome P450 family protein 0.0696 0.1933 0.2229
Echinococcus granulosus Fatty acid desaturase type 1 0.0336 0.0512 1
Trypanosoma cruzi cytochrome P450, putative 0.0332 0.0495 0.0495
Trypanosoma cruzi fatty acid desaturase, putative 0.0336 0.0512 0.0512
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0336 0.0512 1
Trypanosoma cruzi fatty acid desaturase, putative 0.2404 0.8673 0.8673
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0336 0.0512 0.0512
Trypanosoma brucei fatty acid desaturase, putative 0.274 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0336 0.0512 0.276
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0336 0.0512 0.0512
Leishmania major cytochrome p450-like protein 0.0332 0.0495 0.0495
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0336 0.0512 0.0512
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0337 0.0514 0.0514
Brugia malayi hypothetical protein 0.0434 0.0896 0.1034
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0336 0.0512 1
Leishmania major delta-5 fatty acid desaturase 0.053 0.1275 0.1275
Trypanosoma cruzi cytochrome P450, putative 0.0332 0.0495 0.0495
Loa Loa (eye worm) acyl-CoA desaturase 0.2403 0.8671 1
Loa Loa (eye worm) hypothetical protein 0.0434 0.0896 0.1034
Loa Loa (eye worm) CYP4Cod1 0.0332 0.0495 0.0571
Loa Loa (eye worm) fatty acid desaturase 0.0336 0.0512 0.059
Mycobacterium ulcerans hypothetical protein 0.0336 0.0512 0.276
Loa Loa (eye worm) hypothetical protein 0.053 0.1275 0.1471
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0336 0.0512 0.276
Mycobacterium leprae Conserved hypothetical protein 0.0206 0 0.5
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0336 0.0512 0.0512
Mycobacterium leprae putative cytochrome p450 0.0206 0 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0336 0.0512 0.059
Brugia malayi Cytochrome P450 family protein 0.0696 0.1933 0.2229
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0336 0.0512 0.0512
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0336 0.0512 0.276
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0332 0.0495 0.2673
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0336 0.0512 0.0512
Mycobacterium ulcerans short chain dehydrogenase 0.0676 0.1853 1
Leishmania major delta-6 fatty acid desaturase 0.0337 0.0514 0.0514
Leishmania major fatty acid desaturase, putative 0.0336 0.0512 0.0512
Mycobacterium tuberculosis Probable oxidoreductase 0.0676 0.1853 1
Brugia malayi acyl-CoA desaturase 0.2403 0.8671 1
Loa Loa (eye worm) FAT-3 protein 0.053 0.1275 0.1471
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0337 0.0514 0.0514
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2403 0.8671 0.5
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0336 0.0512 0.0512
Trypanosoma cruzi fatty acid desaturase, putative 0.274 1 1
Onchocerca volvulus 0.2739 0.9997 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0336 0.0512 0.0512
Trypanosoma brucei cytochrome P450, putative 0.0332 0.0495 0.0495
Loa Loa (eye worm) cytochrome P450 family protein 0.0332 0.0495 0.0571
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0336 0.0512 0.0512
Leishmania major delta-12 fatty acid desaturase 0.0336 0.0512 0.0512
Leishmania major fatty-acid desaturase, putative 0.274 1 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0336 0.0512 0.276
Loa Loa (eye worm) hypothetical protein 0.0434 0.0896 0.1034
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0336 0.0512 0.276
Onchocerca volvulus 0.2739 0.9997 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0336 0.0512 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0336 0.0512 0.0512
Mycobacterium ulcerans electron transfer protein FdxB 0.0336 0.0512 0.276
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0336 0.0512 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0337 0.0514 0.2775
Plasmodium falciparum stearoyl-CoA desaturase 0.2403 0.8671 0.5
Brugia malayi Delta5 fatty acid desaturase 0.053 0.1275 0.1471
Brugia malayi Cytochrome P450 family protein 0.0332 0.0495 0.0571
Onchocerca volvulus 0.053 0.1278 0.0419
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0336 0.0512 0.276
Trypanosoma cruzi fatty acid desaturase, putative 0.0336 0.0512 0.0512
Leishmania major fatty acid desaturase, putative 0.0336 0.0512 0.0512
Brugia malayi Fatty acid desaturase family protein 0.0336 0.0512 0.059
Brugia malayi Cytochrome P450 family protein 0.0332 0.0495 0.0571
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0336 0.0512 1
Schistosoma mansoni fatty acid desaturase 0.053 0.1278 1
Leishmania major delta-4 fatty acid desaturase 0.0336 0.0512 0.0512
Mycobacterium ulcerans hypothetical protein 0.0337 0.0514 0.2775
Trypanosoma cruzi fatty acid desaturase, putative 0.2404 0.8673 0.8673
Brugia malayi Fatty acid desaturase family protein 0.0336 0.0512 0.059

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.01 uM Inhibition of mouse 11betaHSD1 expressed in CHO cells ChEMBL. 19673466
IC50 (binding) = 0.011 uM Inhibition of human 11betaHSD1 expressed in CHO cells ChEMBL. 19673466
IC50 (binding) = 0.032 uM Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum ChEMBL. 19673466
Inhibition (functional) < 10 % Inhibition of 11betaHSD1 in C57Bl6 mouse liver assessed as conversion of [3H]cortisone to [3H]cortisol at 10 mg/kg, po after 2 to 5 hrs ChEMBL. 19673466
Inhibition (functional) < 10 % Inhibition of 11betaHSD1 in C57Bl6 mouse epididymal fat tissue assessed as conversion of [3H]cortisone to [3H]cortisol at 10 mg/kg, po after 5 hrs ChEMBL. 19673466

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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