Detailed information for compound 1179217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 264.635 | Formula: C9H8ClF3N4
  • H donors: 2 H acceptors: 0 LogP: 2.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C9H8ClF3N4/c10-7-2-1-5(4-16-17-8(14)15)3-6(7)9(11,12)13/h1-4H,(H4,14,15,17)/b16-4+
  • InChiKey: SYKKEBRXRXCNEC-AYSLTRBKSA-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 neuropeptide FF receptor 1 Starlite/ChEMBL References
Homo sapiens neuropeptide FF receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis neuropeptide FF receptor 2 Get druggable targets OG5_135274 All targets in OG5_135274
Brugia malayi Tachykinin-like peptides receptor 99D Get druggable targets OG5_135274 All targets in OG5_135274
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135274 All targets in OG5_135274
Echinococcus granulosus neuropeptide FF receptor 2 Get druggable targets OG5_135274 All targets in OG5_135274
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuropeptide FF receptor 2 423 aa 345 aa 19.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0735 0.4232
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1193 0.3772
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.5899 0.5899
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0735 0.2322
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1735 0.5486
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1735 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.1392 0.2985
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.1392 0.071
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1735 0.2865
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.4665 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.3164 0.3164
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0735 0.2322
Trypanosoma brucei trypanothione reductase 0.0055 0.1392 0.4401
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0735 0.0735
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Plasmodium falciparum glutathione reductase 0.0055 0.1392 1
Loa Loa (eye worm) glutathione reductase 0.0055 0.1392 0.071
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.4665 1
Brugia malayi MH2 domain containing protein 0.014 0.4641 0.4641
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0735 0.2322
Trypanosoma brucei glucosidase, putative 0.0038 0.0735 0.2322
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0735 0.0735
Brugia malayi glutathione reductase 0.0055 0.1392 0.1392
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.5899 0.5899
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.4122 0.8837
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0735 0.2322
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0735 0.2322
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.3164 0.2622
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0735 0.2322
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0735 0.2322
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.3164 1
Schistosoma mansoni kinase 0.0052 0.1245 0.2055
Toxoplasma gondii thioredoxin reductase 0.0055 0.1392 0.8023
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1193 0.3772
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1735 0.2865
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.3164 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0735 0.2322
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.4641 0.4217
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.3164 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1735 0.1735
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.4122 0.8837
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0735 0.2322
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0735 0.0735
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1735 0.3721
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.4665 1
Plasmodium falciparum thioredoxin reductase 0.0055 0.1392 1
Schistosoma mansoni alpha glucosidase 0.0038 0.0735 0.1213
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0735 0.2322
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.4122 0.8837
Plasmodium vivax glutathione reductase, putative 0.0055 0.1392 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.3164 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.3164 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.4122 0.8837
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1735 1
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.4641 0.4217
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0735 0.2322
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.3164 0.3164
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.1392 0.1392
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1735 1
Schistosoma mansoni alpha-glucosidase 0.0148 0.4975 0.8214
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0735 0.2322
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.1392 0.4401
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.5899 0.5899
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.3164 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.1392 0.1392
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.3164 0.5223
Giardia lamblia Kinase, PLK 0.0101 0.3164 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.5899 0.5899
Schistosoma mansoni alpha-glucosidase 0.0148 0.4975 0.8214
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.5899 0.5574
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.1392 1
Leishmania major trypanothione reductase 0.0055 0.1392 0.4401
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.3164 0.3164
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1735 1
Mycobacterium tuberculosis Probable reductase 0.0126 0.4122 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.4665 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.4122 0.8837
Trypanosoma brucei polo-like protein kinase 0.0101 0.3164 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1735 0.1735
Brugia malayi Thioredoxin reductase 0.0055 0.1392 0.1392

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 42 % Antagonist activity at human NPFF1 receptor expressed in HEK293T cells assessed as inhibition of PGE2-induced cAMP release ChEMBL. 19803524
EC50 (functional) > 5.5 Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days ChEMBL. 19803524
EC50 (functional) = 6.3 Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days ChEMBL. 19803524
EC50 (functional) = 1189 nM Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting ChEMBL. 22708927
EC50 (functional) = 2370 nM Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting ChEMBL. 22708927
Efficacy (functional) = 46 % Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels at 10 mM after 5 days ChEMBL. 19803524
Efficacy (functional) = 89 % Antagonist activity at human NPFF2 receptor expressed in HEK293T cells assessed as inhibition of PGE2-induced cAMP release ChEMBL. 19803524
Efficacy (functional) = 114 % Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels at 10 mM after 5 days ChEMBL. 19803524
Emax (functional) = 40 % Partial agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation at 10 uM after 2 hrs by liquid scintillation counting relative to NPVF ChEMBL. 22708927
Emax (functional) = 92 % Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation at 10 uM after 2 hrs by liquid scintillation counting relative to NPFF ChEMBL. 22708927

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

2 literature references were collected for this gene.

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