Detailed information for compound 286202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.415 | Formula: C21H32BrN5O2
  • H donors: 0 H acceptors: 3 LogP: 4.73 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1nc(C)nc(n1)N(c1ccc(cc1Br)C(C)C)CC)CCOC
  • InChi: 1S/C21H32BrN5O2/c1-7-27(19-9-8-17(15(2)3)14-18(19)22)21-24-16(4)23-20(25-21)26(10-12-28-5)11-13-29-6/h8-9,14-15H,7,10-13H2,1-6H3
  • InChiKey: SNRBLAAYRUQMRB-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
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 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
Loa Loa (eye worm) hypothetical protein 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

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
Loa Loa (eye worm) hypothetical protein 0.0115 0.0966 0.2608
Echinococcus multilocularis calpain A 0.0055 0.0207 0.0559
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0028 0.5
Plasmodium vivax plasmepsin IV, putative 0.0332 0.3705 0.6993
Schistosoma mansoni protein phosphatase-2b 0.0041 0.0028 0.0001
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0332 0.3705 0.3688
Schistosoma mansoni protein phosphatase-2b 0.0041 0.0028 0.0001
Trypanosoma brucei protein phosphatase 2B, putative 0.0041 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.0966 0.2608
Loa Loa (eye worm) hypothetical protein 0.0041 0.0021 0.0056
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0268 0.0723
Loa Loa (eye worm) hypothetical protein 0.0041 0.0027 0.0073
Brugia malayi aspartic protease BmAsp-1, identical 0.0115 0.0966 0.3637
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0041 0.0028 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0177 0.015
Toxoplasma gondii aspartyl protease 0.0115 0.0966 0.1785
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0041 0.0028 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.261 1
Brugia malayi Serine/threonine protein phosphatase 2B catalytic subunit 2 0.0041 0.0028 0.0003
Plasmodium falciparum plasmepsin VIII, putative 0.0115 0.0966 0.1785
Loa Loa (eye worm) hypothetical protein 0.0245 0.261 0.7044
Schistosoma mansoni memapsin-2 (A01 family) 0.0115 0.0966 0.0942
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0207 0.0181
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Schistosoma mansoni cathepsin D (A01 family) 0.083 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.2089 0.5606
Loa Loa (eye worm) hypothetical protein 0.0047 0.0101 0.0272
Plasmodium falciparum plasmepsin V 0.0115 0.0966 0.1785
Plasmodium vivax aspartyl proteinase, putative 0.0332 0.3705 0.6993
Loa Loa (eye worm) hypothetical protein 0.0332 0.3705 1
Plasmodium falciparum plasmepsin VII 0.0115 0.0966 0.1785
Loa Loa (eye worm) hypothetical protein 0.0053 0.0177 0.0477
Brugia malayi calpain family protein 1 0.0053 0.0177 0.0579
Echinococcus granulosus calpain A 0.0055 0.0207 0.0487
Plasmodium vivax aspartyl protease, putative 0.0115 0.0966 0.1785
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0207 0.0181
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0332 0.3705 1
Brugia malayi calpain family protein 1 0.0053 0.0177 0.0579
Plasmodium falciparum plasmepsin IX 0.0457 0.5286 1
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0041 0.0028 0.5
Brugia malayi hypothetical protein 0.0115 0.0966 0.3637
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0115 0.0966 0.1785
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0041 0.0028 0.0075
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0028 0.5
Brugia malayi hypothetical protein 0.0115 0.0966 0.3637
Plasmodium vivax aspartyl proteinase, putative 0.0115 0.0966 0.1785
Brugia malayi Eukaryotic aspartyl protease family protein 0.0115 0.0966 0.3637
Plasmodium falciparum plasmepsin I 0.0332 0.3705 0.6993
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0332 0.3705 0.5
Onchocerca volvulus 0.0115 0.0966 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0028 0.5
Plasmodium falciparum plasmepsin VI 0.0332 0.3705 0.6993
Toxoplasma gondii aspartyl protease ASP1 0.0332 0.3705 0.6993
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Brugia malayi Pepsin A precursor 0.0115 0.0966 0.3637
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0041 0.0028 0.5
Plasmodium falciparum plasmepsin IV 0.0332 0.3705 0.6993
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0041 0.0028 0.5
Loa Loa (eye worm) aspartyl protease 6 0.0115 0.0966 0.2608
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.2089 0.5639
Plasmodium vivax aspartyl protease, putative 0.0457 0.5286 1
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0041 0.0028 0.5
Plasmodium falciparum plasmepsin III 0.0115 0.0966 0.1785
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0041 0.0028 0.0075
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.0207 0.0487
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0041 0.0028 0.5
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0115 0.0966 0.2608
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0177 0.0477
Toxoplasma gondii aspartyl protease ASP3 0.0457 0.5286 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0115 0.0966 0.0942
Brugia malayi aspartic protease BmAsp-2, identical 0.0115 0.0966 0.3637
Loa Loa (eye worm) hypothetical protein 0.0041 0.0028 0.0075
Plasmodium falciparum plasmepsin II 0.0332 0.3705 0.6993
Onchocerca volvulus 0.0115 0.0966 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0332 0.3705 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0332 0.3705 0.6993
Plasmodium vivax plasmepsin V, putative 0.0115 0.0966 0.1785
Leishmania major serine/threonine protein phosphatase, putative 0.0041 0.0028 0.5
Plasmodium falciparum plasmepsin X 0.0457 0.5286 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0268 0.0933
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0332 0.3705 1
Plasmodium vivax aspartyl protease, putative 0.0457 0.5286 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.0207 0.0559

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 18 nM Binding affinity for human recombinant corticotropin releasing factor receptor 1 ChEMBL. 10072679
Ki (binding) = 18 nM Binding affinity for human recombinant corticotropin releasing factor receptor 1 ChEMBL. 10072679

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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