Detailed information for compound 972900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 289.305 | Formula: C15H16FN3O2
  • H donors: 2 H acceptors: 2 LogP: 1.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CNC(=O)c1cc(n(c1C)c1ccc(cc1)F)C
  • InChi: 1S/C15H16FN3O2/c1-9-7-13(15(21)18-8-14(17)20)10(2)19(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,20)(H,18,21)
  • InChiKey: NNGDJLZNBQLHHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Heterochromatin protein 1 0.0076 0.0206 0.2264
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.1174 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.2253 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0162 0.0135
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0856 0.3717 0.5
Trichomonas vaginalis chromobox protein, putative 0.0046 0.007 0.06
Echinococcus multilocularis chromobox protein 1 0.0076 0.0206 0.6108
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0011 0.0121
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0011 0.0105
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0015 0.0082
Loa Loa (eye worm) hypothetical protein 0.0095 0.029 0.3224
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0856 0.3717 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0028 0.0622
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0095 0.029 0.8698
Schistosoma mansoni jumonji domain containing protein 0.0083 0.0236 0.8095
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0037 0.1063
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0011 0.0121
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0095 0.029 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0159 0.1735
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0162 0.0135
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0082 0.0855
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0095 0.029 0.2289
Brugia malayi jmjC domain containing protein 0.0038 0.0037 0.0343
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.2253 1 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0095 0.029 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0037 0.0343
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.0332 1
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0095 0.029 1
Onchocerca volvulus 0.0045 0.0067 0.0583
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0011 0.0121
Trichomonas vaginalis chromobox protein, putative 0.0046 0.007 0.06
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0028 0.0715
Brugia malayi Pre-SET motif family protein 0.0227 0.0884 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0095 0.029 1
Schistosoma mansoni chromobox protein 0.0076 0.0206 0.7023
Loa Loa (eye worm) hypothetical protein 0.0043 0.0056 0.0553
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.0095 0.029 0.0263
Brugia malayi Pre-SET motif family protein 0.0033 0.0011 0.0039
Trichomonas vaginalis set domain proteins, putative 0.0258 0.1025 0.873
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0056 0.0477
Schistosoma mansoni inositol monophosphatase 0.0036 0.0028 0.0715
Onchocerca volvulus 0.0258 0.1025 1
Echinococcus granulosus chromobox protein 1 0.0076 0.0206 0.6132
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0028 0.0235
Plasmodium vivax SET domain protein, putative 0.0033 0.0011 0.0121
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.0332 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.1174 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0028 0.0679
Trichomonas vaginalis chromobox protein, putative 0.0076 0.0206 0.1753
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0095 0.029 0.2423
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0056 0.0476
Loa Loa (eye worm) hypothetical protein 0.0033 0.0011 0.0039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0082 0.0855
Schistosoma mansoni chromobox protein 0.0076 0.0206 0.7023
Echinococcus granulosus chromobox protein 1 0.0076 0.0206 0.6132
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0011 0.0105
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0037 0.0925
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0162 0.4759
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0162 0.479
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0162 0.0135
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0162 0.5471
Loa Loa (eye worm) inositol-1 0.0036 0.0028 0.0231
Onchocerca volvulus 0.0095 0.029 0.2778
Loa Loa (eye worm) hypothetical protein 0.0033 0.0013 0.0069
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0162 0.5471
Loa Loa (eye worm) hypothetical protein 0.0048 0.0082 0.0855
Echinococcus multilocularis chromobox protein 1 0.0076 0.0206 0.6108
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.1174 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.0504 0.0494
Onchocerca volvulus 0.0033 0.0015 0.007
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.0206 0.2264
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0227 0.0884 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0162 0.5122
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0011 0.0121
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0095 0.029 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.2253 1 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0095 0.029 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0037 0.1063
Trichomonas vaginalis chromobox protein, putative 0.0076 0.0206 0.1753
Loa Loa (eye worm) hypothetical protein 0.0054 0.0109 0.1164
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0063 0.1771
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0095 0.029 0.3224
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.0504 0.0478
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.0504 0.0494
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0095 0.029 1
Schistosoma mansoni hypothetical protein 0.0033 0.0013 0.0214
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.0007 0.006
Echinococcus granulosus peregrin 0.0032 0.0007 0.006
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0095 0.029 0.8706
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0056 0.0476
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0095 0.029 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.007 0.0619
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0028 0.0235
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0162 0.0152
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0045 0.0067 0.2097
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0082 0.0855
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0095 0.029 1
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0063 0.1721
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0011 0.0165
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0028 0.0235
Brugia malayi jmjC domain containing protein 0.0104 0.0332 0.3706
Brugia malayi Inositol-1 0.0036 0.0028 0.0231
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0013 0.0069
Brugia malayi chromobox protein homolog 3 0.0043 0.0056 0.0553
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0037 0.0979
Schistosoma mansoni inositol monophosphatase 0.0036 0.0028 0.0715
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.1174 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0095 0.029 0.247
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0162 0.5471

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 nM OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluorescence based assay. Dose response curves were generated comprising of 8 points using a 2-fold serial dilution for the maximum final concentration of 1000 nM. Ralph Group, Bio21. ChEMBL. No reference
IC50 (functional) > 5000 nM OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluorescence based assay. GSK Tres Cantos. ChEMBL. No reference
Inhibition (functional) = 25 % OSM: Percent inhibition of Plasmodium falciparum 3D7 growth at 80 uM. Avery Group Griffith. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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