Detailed information for compound 1999605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.579 | Formula: C28H33N3O4
  • H donors: 1 H acceptors: 3 LogP: 3.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1nc(ccc1=O)c1ccc(cc1)[C@@H](N1CC[C@](OC1=O)(CC(O)(C)C)c1ccccc1)C
  • InChi: 1S/C28H33N3O4/c1-5-31-25(32)16-15-24(29-31)22-13-11-21(12-14-22)20(2)30-18-17-28(35-26(30)33,19-27(3,4)34)23-9-7-6-8-10-23/h6-16,20,34H,5,17-19H2,1-4H3/t20-,28-/m0/s1
  • InChiKey: FLPLVVYBPARPKW-MMTVBGGISA-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
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.1731 1 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.1731 1 1
Mycobacterium ulcerans isocitrate lyase Icl 0.1731 1 1
Mycobacterium ulcerans isocitrate lyase AceAb 0.1731 1 1
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.1731 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.52 nM BindingDB_Patents: Biological Assay Example 1. The inhibition of a microsomal preparation of 11ß-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). ChEMBL. No reference
IC50 (binding) = 1.52 nM BindingDB_Patents: Biological Assay Example 1. The inhibition of a microsomal preparation of 11ß-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). ChEMBL. No reference
IC50 (binding) = 4.05 nM BindingDB_Patents: Biological Assay Example 4. The inhibition assay using 11ß-HSD1. ChEMBL. No reference
IC50 (binding) = 4.05 nM BindingDB_Patents: Biological Assay Example 4. The inhibition assay using 11ß-HSD1. ChEMBL. No reference
IC50 (binding) = 32700 nM BindingDB_Patents: Biological Assay Example 6. The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4. ChEMBL. No reference
IC50 (binding) = 32700 nM BindingDB_Patents: Biological Assay Example 6. The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4. ChEMBL. No reference
IC50 (binding) = 46300 nM BindingDB_Patents: Biological Assay Example 8. Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C19. ChEMBL. No reference
IC50 (binding) = 46300 nM BindingDB_Patents: Biological Assay Example 8. Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C19. ChEMBL. No reference
IC50 (binding) > 50000 nM BindingDB_Patents: Biological Assay Example 7. Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9. ChEMBL. No reference
IC50 (binding) > 50000 nM BindingDB_Patents: Biological Assay Example 7. Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9. 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

Bibliographic References

No literature references available for this target.

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