Detailed information for compound 1593762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.485 | Formula: C22H29N3O2
  • H donors: 0 H acceptors: 1 LogP: 5.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)c(c(c1)C)c1nn2c(C)cc(c2c(=O)n1C)C(CC)CC
  • InChi: 1S/C22H29N3O2/c1-8-16(9-2)18-12-15(5)25-20(18)22(26)24(6)21(23-25)19-13(3)10-17(27-7)11-14(19)4/h10-12,16H,8-9H2,1-7H3
  • InChiKey: WKRWIBYOTKKOMJ-UHFFFAOYSA-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 corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0334 0.0916 0.0916
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.162 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.1069 0.6109 0.5993
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1069 0.6109 0.5717
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1069 0.6109 0.5717
Mycobacterium ulcerans Sir2-like regulatory protein 0.0334 0.0916 0.5
Giardia lamblia Hypothetical protein 0.162 1 1
Toxoplasma gondii histone deacetylase SIR2 0.0334 0.0916 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.1069 0.6109 0.6109
Brugia malayi transcriptional regulator, Sir2 family protein 0.0334 0.0916 0.0644
Echinococcus multilocularis chromatin regulatory protein sir2 0.162 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.162 1 1
Loa Loa (eye worm) hypothetical protein 0.1069 0.6109 0.5993
Schistosoma mansoni chromatin regulatory protein sir2 0.162 1 1
Loa Loa (eye worm) hypothetical protein 0.0735 0.3751 0.3564
Schistosoma mansoni chromatin regulatory protein sir2 0.1069 0.6109 0.5717
Loa Loa (eye worm) transcriptional regulator 0.162 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1069 0.6109 0.5717
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.162 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.162 1 1
Echinococcus granulosus chromatin regulatory protein sir2 0.162 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0334 0.0916 0.5
Loa Loa (eye worm) transcriptional regulator 0.0334 0.0916 0.0644
Trypanosoma brucei Silent information regulator 2 related protein 1 0.162 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0334 0.0916 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.162 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0334 0.0916 0.5
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0334 0.0916 0.5
Loa Loa (eye worm) transcriptional regulator 0.0334 0.0916 0.0644
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0334 0.0916 0.0916
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.162 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0334 0.0916 0.0916
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.162 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1069 0.6109 0.5717
Plasmodium vivax hypothetical protein, conserved 0.0334 0.0916 0.5
Mycobacterium ulcerans NAD-dependent deacetylase 0.0334 0.0916 0.5
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0334 0.0916 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.162 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.162 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0334 0.0916 0.0916
Brugia malayi transcriptional regulator, Sir2 family protein 0.0334 0.0916 0.0644
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.1069 0.6109 0.6109
Leishmania major silent information regulator 2, putative 0.162 1 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.1069 0.6109 0.5717
Loa Loa (eye worm) sirtuin 4 0.0334 0.0916 0.0644
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.162 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.6 nM Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay ChEMBL. 22196514
IC50 (binding) = 2 nM Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter ChEMBL. 22196514

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.