Detailed information for compound 1757729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.866 | Formula: C20H22ClFN4O2
  • H donors: 1 H acceptors: 2 LogP: 3.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCOC[C@H](n1cc(Cl)nc(c1=O)Nc1c(C)cc(cc1C)C#N)C1CC1
  • InChi: 1S/C20H22ClFN4O2/c1-12-7-14(9-23)8-13(2)18(12)25-19-20(27)26(10-17(21)24-19)16(15-3-4-15)11-28-6-5-22/h7-8,10,15-16H,3-6,11H2,1-2H3,(H,24,25)/t16-/m0/s1
  • InChiKey: ZPJXPZQIYMLMFF-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
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
Echinococcus multilocularis 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 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
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
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 %
Onchocerca volvulus Corticotropin releasing factor receptor 1   415 aa 401 aa 30.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c Corticotropin releasing factor receptor 1   415 aa 394 aa 27.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0235 0.9311 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0235 0.9311 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0235 0.9311 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0235 0.9311 1
Brugia malayi FAD binding domain containing protein 0.0235 0.9311 0.9311
Plasmodium falciparum nitric oxide synthase, putative 0.0235 0.9311 1
Chlamydia trachomatis sulfite reductase 0.0145 0.3543 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0116 0.1714 0.5
Entamoeba histolytica type A flavoprotein, putative 0.009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.9311 0.9311
Toxoplasma gondii flavodoxin domain-containing protein 0.0116 0.1714 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0118 0.1829 0.0151
Loa Loa (eye worm) FAD binding domain-containing protein 0.0145 0.3543 0.3543
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0235 0.9311 1
Trichomonas vaginalis sulfite reductase, putative 0.0235 0.9311 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0235 0.9311 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0235 0.9311 1
Entamoeba histolytica type A flavoprotein, putative 0.009 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.009 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0235 0.9311 0.9311
Giardia lamblia Nitric oxide synthase, inducible 0.0208 0.7596 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0235 0.9311 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0235 0.9311 1
Entamoeba histolytica type A flavoprotein, putative 0.009 0 0.5
Leishmania major cytochrome P450 reductase, putative 0.0208 0.7596 0.8159
Plasmodium vivax flavodoxin domain containing protein 0.0208 0.7596 0.8159
Brugia malayi FAD binding domain containing protein 0.0145 0.3543 0.3543
Leishmania major p450 reductase, putative 0.0235 0.9311 1
Trypanosoma cruzi p450 reductase, putative 0.0235 0.9311 1
Brugia malayi flavodoxin family protein 0.0235 0.9311 0.9311
Entamoeba histolytica type A flavoprotein, putative 0.009 0 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0235 0.9311 0.5
Treponema pallidum flavodoxin 0.009 0 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0235 0.9311 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0235 0.9311 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0145 0.3543 0.2407
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0208 0.7596 0.8159
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0235 0.9311 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.7356 0.661
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0235 0.9311 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0235 0.9311 1
Giardia lamblia Hypothetical protein 0.0208 0.7596 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.7356 0.661

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.4 nM Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex homogenate after 2 hrs by gamma counting ChEMBL. 23465610

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

No literature references available for this target.

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