Detailed information for compound 1075744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.313 | Formula: C13H11F3N4S
  • H donors: 2 H acceptors: 0 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)N/N=C/c1ccc(s1)c1ccccc1C(F)(F)F
  • InChi: 1S/C13H11F3N4S/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18/h1-7H,(H4,17,18,20)/b19-7+
  • InChiKey: MLOCCWNJKSVVTQ-FBCYGCLPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide FF receptor 2 Starlite/ChEMBL References
Homo sapiens neuropeptide FF receptor 1 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
Echinococcus granulosus 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
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
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0136 0.0368 0.4259
Mycobacterium tuberculosis Glycosyltransferase MshA 0.0609 0.1993 0.1934
Echinococcus granulosus cysteinyl tRNA synthetase 0.0043 0.005 0.054
Mycobacterium leprae Possible glycosyl transferase 0.0271 0.0831 0.0764
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0049 0.0073 1
Mycobacterium tuberculosis Possible conserved protein 0.0246 0.0747 0.0679
Plasmodium vivax 30S ribosomal protein S12, putative 0.0108 0.0273 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.005 0.0582
Echinococcus multilocularis lamin dm0 0.0061 0.0112 0.1265
Toxoplasma gondii ribosomal protein S12 0.0108 0.0273 1
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0043 0.005 0.0416
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0049 0.0073 1
Echinococcus granulosus intermediate filament protein 0.0061 0.0112 0.1265
Loa Loa (eye worm) hypothetical protein 0.0061 0.0112 0.1303
Onchocerca volvulus 0.0061 0.0112 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.0279 0.086 1
Schistosoma mansoni thyroid hormone receptor 0.0147 0.0406 1
Mycobacterium leprae PROBABLE GLUCOSE-INHIBITED DIVISION PROTEIN B GIDB (Methyltransferase) 0.0666 0.2188 0.2131
Schistosoma mansoni lamin 0.0061 0.0112 0.1744
Echinococcus multilocularis lamin 0.0061 0.0112 0.1265
Treponema pallidum glucose-inhibited division protein B 0.0666 0.2188 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0279 0.086 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.086 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0273 0.3177
Mycobacterium ulcerans glucose-inhibited division protein B Gid 0.0666 0.2188 0.2149
Brugia malayi Intermediate filament tail domain containing protein 0.0061 0.0112 0.115
Mycobacterium leprae Mycothiol conjugate amidase Mca (Mycothiol S-conjugate amidase) 0.15 0.5048 0.5011
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0049 0.0073 0.0633
Mycobacterium leprae ACETYLTRANSFERASE MSHD 0.0875 0.2906 0.2854
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0049 0.0073 0.1009
Echinococcus granulosus lamin 0.0061 0.0112 0.1265
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.0049 0.0073 0.0023
Echinococcus granulosus mitochondrial ribosomal protein S12 0.0108 0.0273 0.3147
Loa Loa (eye worm) hypothetical protein 0.0029 0.0004 0.0045
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.145 0.4878 0.484
Echinococcus multilocularis thyroid hormone receptor alpha 0.0147 0.0406 0.4695
Brugia malayi 40S ribosomal protein S23 0.0108 0.0273 0.3057
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0049 0.0073 0.1009
Wolbachia endosymbiont of Brugia malayi 30S ribosomal protein S12 0.0108 0.0273 1
Onchocerca volvulus 0.0061 0.0112 1
Mycobacterium ulcerans mycothiol acetyltransferase, MshD 0.0875 0.2906 0.287
Plasmodium falciparum mitochondrial ribosomal protein S12 precursor, putative 0.0108 0.0273 1
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0049 0.0073 0.1009
Mycobacterium leprae PROBABLE 30S RIBOSOMAL PROTEIN S12 RPSL 0.0108 0.0273 0.0202
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0049 0.0073 1
Mycobacterium ulcerans 30S ribosomal protein S12 0.0108 0.0273 0.0224
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0049 0.0073 0.0844
Brugia malayi intermediate filament protein 0.0061 0.0112 0.115
Chlamydia trachomatis 30S ribosomal protein S12 0.0108 0.0273 1
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0043 0.005 0.054
Echinococcus granulosus leucyl tRNA synthetase 0.0043 0.005 0.054
Mycobacterium ulcerans mannosyltransferase 0.0364 0.1153 0.1109
Plasmodium falciparum apicoplast ribosomal protein S12 0.0108 0.0273 1
Schistosoma mansoni lamin 0.0061 0.0112 0.1744
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0049 0.0073 0.0803
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0049 0.0073 0.0803
Treponema pallidum 30S ribosomal protein S12 0.0108 0.0273 0.1044
Brugia malayi Tachykinin-like peptides receptor 99D 0.0279 0.086 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0136 0.0368 0.4259
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0049 0.0073 1
Mycobacterium tuberculosis Probable glucose-inhibited division protein B Gid 0.0316 0.0988 0.0922
Loa Loa (eye worm) hypothetical protein 0.006 0.0108 0.1259
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0049 0.0073 0.0682
Schistosoma mansoni intermediate filament proteins 0.0061 0.0112 0.1744
Schistosoma mansoni 30S ribosomal protein S12 0.0108 0.0273 0.6274
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0043 0.005 0.0582
Mycobacterium tuberculosis GCN5-related N-acetyltransferase, MshD 0.0874 0.2902 0.285
Echinococcus granulosus lamin dm0 0.0061 0.0112 0.1265
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.15 0.5048 0.5023
Toxoplasma gondii 30S ribosomal protein S12, putative 0.0108 0.0273 1
Mycobacterium tuberculosis 30S ribosomal protein S12 RpsL 0.0108 0.0273 0.0202
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0049 0.0073 1
Echinococcus multilocularis musashi 0.0061 0.0112 0.1265
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0033 0.0015 0.0174
Mycobacterium tuberculosis Mannosyltransferase MgtA 0.0246 0.0747 0.0679
Echinococcus multilocularis mitochondrial ribosomal protein S12 0.0108 0.0273 0.3147
Mycobacterium ulcerans glycosyl transferase family protein 0.0246 0.0747 0.0701
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0049 0.0073 1
Schistosoma mansoni hypothetical protein 0.0136 0.0368 0.8949
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0049 0.0073 1
Schistosoma mansoni thyroid hormone receptor 0.0147 0.0406 1
Loa Loa (eye worm) intermediate filament protein 0.0061 0.0112 0.1303
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0049 0.0073 1
Mycobacterium leprae GLYCOSYLTRANSFERASE MSHA 0.0609 0.1993 0.1934
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0061 0.0112 0.1303
Mycobacterium tuberculosis Putative glycosyl transferase GlgA 0.0271 0.0831 0.0764

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.8 Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels after 5 days ChEMBL. 19803524
EC50 (functional) = 6.9 Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days ChEMBL. 19803524
Efficacy (functional) = 44 % Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels at 10 mM after 5 days ChEMBL. 19803524
Efficacy (functional) = 55 % Agonist activity at human NPFF2 receptor expressed in cells assessed as beta-galactosidase levels at 10 mM after 5 days ChEMBL. 19803524

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.