Detailed information for compound 342924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.555 | Formula: C26H31N5O4
  • H donors: 2 H acceptors: 2 LogP: 3.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C(=O)NC1CCN(CC1)Cc1ccc2c(c1)OCO2)NCc1cncn1C
  • InChi: 1S/C26H31N5O4/c1-30-16-27-13-20(30)14-28-23-5-4-21(33-2)12-22(23)26(32)29-19-7-9-31(10-8-19)15-18-3-6-24-25(11-18)35-17-34-24/h3-6,11-13,16,19,28H,7-10,14-15,17H2,1-2H3,(H,29,32)
  • InChiKey: WANRDDNBDWTNAM-UHFFFAOYSA-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 melanin-concentrating hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0099 0.166 0.2442
Schistosoma mansoni tyrosine kinase 0.0099 0.166 0.2442
Schistosoma mansoni tyrosine kinase 0.0165 0.3261 0.4798
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.031 0.6797 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Echinococcus granulosus insulin receptor 0.0099 0.166 0.2442
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0031 0 0.5
Echinococcus granulosus epidermal growth factor receptor 0.031 0.6797 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Echinococcus multilocularis 0.0096 0.1584 0.2331
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0178 0.3592 0.5284
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0209 0.4344 0.6391
Plasmodium vivax phosphodiesterase gamma, putative 0.0031 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0178 0.3592 0.5284
Loa Loa (eye worm) TK/INSR protein kinase 0.0099 0.166 0.2442
Brugia malayi Furin-like cysteine rich region family protein 0.031 0.6797 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0209 0.4344 0.6391
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.031 0.6797 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0099 0.166 0.2442
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0178 0.3592 0.5284
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.4344 0.6391
Schistosoma mansoni tyrosine kinase 0.0165 0.3261 0.4798
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0209 0.4344 1
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0149 0.2874 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0167 0.3304 0.4861
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Schistosoma mansoni tyrosine kinase 0.0167 0.3304 0.4861
Trichomonas vaginalis conserved hypothetical protein 0.0031 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0031 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Schistosoma mansoni tyrosine kinase 0.031 0.6797 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0149 0.2874 1
Schistosoma mansoni tyrosine kinase 0.0167 0.3304 0.4861
Echinococcus multilocularis epidermal growth factor receptor 0.0167 0.3304 0.4861
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Schistosoma mansoni tyrosine kinase 0.0165 0.3261 0.4798
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0209 0.4344 0.4344
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0167 0.3304 0.4861
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0209 0.4344 0.6391
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0209 0.4344 0.6391
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.0031 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0209 0.4344 0.6391
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Schistosoma mansoni tyrosine kinase 0.0099 0.166 0.2442
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0031 0 0.5
Echinococcus multilocularis insulin receptor 0.0099 0.166 0.2442
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0031 0 0.5
Leishmania major hypothetical protein, conserved 0.0149 0.2874 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0178 0.3592 0.5284
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0031 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0031 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0031 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0031 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0099 0.166 0.2442
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0031 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells ChEMBL. 16085414
IC50 (binding) = 0.09 uM Inhibitory activity towards melanin-concentrating hormone receptor 1 in IMR32 cells ChEMBL. 16085414
IC50 (binding) = 0.1 uM Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay ChEMBL. 16085414
IC50 (binding) = 0.1 uM Inhibitory concentration against MCH1R IMR32 cells in FLIPR-based assay ChEMBL. 16085414

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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