Detailed information for compound 1732968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.855 | Formula: C21H20ClN3O2
  • H donors: 0 H acceptors: 3 LogP: 4.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1C)Cl)N1CCC[C@@H](C1)c1nnc(o1)c1ccccc1
  • InChi: 1S/C21H20ClN3O2/c1-14-17(10-5-11-18(14)22)21(26)25-12-6-9-16(13-25)20-24-23-19(27-20)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3/t16-/m0/s1
  • InChiKey: GHFGNOXJMIKLPM-INIZCTEOSA-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
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0281 0.1296 0.3453
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0281 0.1296 0.3453
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0286 0.1362 0.363
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0501 0.4234 0.2478
Loa Loa (eye worm) hypothetical protein 0.0446 0.3503 0.6448
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0501 0.4234 0.2478
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0338 0.2057 0.366
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0727 0.7246 0.6407
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0424 0.3206 0.1137
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0465 0.3753 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0424 0.3206 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0373 0.2534 0.0919
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0501 0.4234 0.2478
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0727 0.7246 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0424 0.3206 0.8541
Loa Loa (eye worm) hypothetical protein 0.0584 0.5346 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.206 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Loa Loa (eye worm) hypothetical protein 0.0373 0.2534 0.458
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.1306 0.3481
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0424 0.3206 0.5278
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0424 0.3206 0.1137
Loa Loa (eye worm) hypothetical protein 0.0501 0.4234 0.7856
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0424 0.3206 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0465 0.3753 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0359 0.2334 0.4195
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.1306 0.3481
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0286 0.1362 0.363
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0373 0.2534 0.2192
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0501 0.4234 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0933 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0359 0.2334 0.0535
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0424 0.3206 1
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.1306 0.3481
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0501 0.4234 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0424 0.3206 1
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.206 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0465 0.3753 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Loa Loa (eye worm) hypothetical protein 0.0338 0.2057 0.366
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0424 0.3206 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0501 0.4234 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis conserved hypothetical protein 0.0465 0.3753 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0424 0.3206 0.8541
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0501 0.4234 0.2478
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0727 0.7246 0.6407
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0424 0.3206 0.8541
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0281 0.1296 0.3453

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1316 nM Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay ChEMBL. 23353742

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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