Detailed information for compound 282840

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.547 | Formula: C22H36N4O2
  • H donors: 2 H acceptors: 4 LogP: 2.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCC2C3C1NCNC3C1C(C2=O)CCCC1)N[C@@H]1CCCC[C@H]1N
  • InChi: 1S/C22H20N4O2/c23-16-7-3-4-8-17(16)26-22(28)15-10-9-14-18-19(24-11-25-20(15)18)12-5-1-2-6-13(12)21(14)27/h1-2,5-6,9-11,16-17H,3-4,7-8,23H2,(H,26,28)/t16-,17-/m1/s1
  • InChiKey: YEIPENKZKGYLPU-IAGOWNOFSA-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
Mus musculus corticotropin releasing hormone receptor 2 Starlite/ChEMBL References
Rattus norvegicus Corticotropin releasing factor receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 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
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing 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
Loa Loa (eye worm) hypothetical protein 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 factor receptor 1   415 aa 394 aa 27.7 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Corticotropin releasing factor receptor 1   415 aa 401 aa 27.2 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor 1   415 aa 359 aa 21.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 2 431 aa 400 aa 26.5 %
Onchocerca volvulus Corticotropin releasing factor receptor 1   415 aa 401 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.0933 0.0933
Loa Loa (eye worm) methionine aminopeptidase type I 0.0187 0.2556 0.2556
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0187 0.2556 0.5
Toxoplasma gondii methionine aminopeptidase 0.0187 0.2556 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0408 0.7985 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0187 0.2556 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0187 0.2556 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.017 0.214 1
Chlamydia trachomatis methionine aminopeptidase 0.017 0.214 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.017 0.214 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.017 0.214 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0187 0.2556 0.5
Treponema pallidum methionine aminopeptidase (map) 0.017 0.214 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.017 0.214 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.017 0.214 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0187 0.2556 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.017 0.214 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0187 0.2556 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.017 0.214 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0408 0.7985 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0187 0.2556 0.1807
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.017 0.214 0.1179
Mycobacterium ulcerans methionine aminopeptidase 0.017 0.214 1
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0187 0.2556 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0187 0.2556 0.1807
Trypanosoma brucei methionine aminopeptidase, putative 0.0187 0.2556 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.0933 0.0933
Brugia malayi Methionine aminopeptidase protein type I 0.0187 0.2556 0.2556
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.017 0.214 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1 ChEMBL. 10201844
Ki (binding) > 10000 nM Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta ChEMBL. 10201844
Ki (binding) > 10000 nM Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 1 ChEMBL. 10201844
Ki (binding) > 10000 nM Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta ChEMBL. 10201844

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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