Detailed information for compound 1110663

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 274.282 | Formula: C13H17F3N2O
  • H donors: 2 H acceptors: 1 LogP: 2.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H](C(=O)NCc1ccc(cc1)C(F)(F)F)C(C)C
  • InChi: 1S/C13H17F3N2O/c1-8(2)11(17)12(19)18-7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7,17H2,1-2H3,(H,18,19)/t11-/m1/s1
  • InChiKey: REFZRDBXOAZAQN-LLVKDONJSA-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 GTP-binding regulatory protein Gs alpha-S chain, putative 0.0056 0.0641 0.105
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0574 0.0936
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0019 0.0127 0.0143
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0207 0.0437
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0147 0.1904
Echinococcus granulosus chromobox protein 2 0.0012 0.0031 0.0031
Leishmania major DNA polymerase eta, putative 0.0033 0.0326 0.4775
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0025 0.0207 0.0154
Brugia malayi MH2 domain containing protein 0.0122 0.1565 0.2624
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.027 0.0356
Onchocerca volvulus 0.003 0.0285 0.038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0088 0.0088
Onchocerca volvulus 0.0153 0.2012 0.2959
Onchocerca volvulus 0.0049 0.0551 0.0776
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0074 0.0904 0.0904
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0437 0.0607
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0014 0.0055 0.0055
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0012 0.0031 0.0031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0056 0.0641 0.0641
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0695 0.0695
Echinococcus granulosus chromobox protein 1 0.0073 0.0887 0.0887
Echinococcus multilocularis muscleblind protein 1 0.0181 0.2402 0.2402
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0641 0.0641
Echinococcus multilocularis survival motor neuron protein 1 0.0241 0.3233 0.3233
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Trichomonas vaginalis chromobox protein, putative 0.0073 0.0887 0.1278
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0736 0.0736
Echinococcus multilocularis microtubule associated protein 2 0.0724 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0127 0.0143
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0056 0.0641 0.0641
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.1085 0.1807
Loa Loa (eye worm) hypothetical protein 0.0181 0.2402 0.4048
Echinococcus multilocularis chromobox protein 2 0.0012 0.0031 0.0031
Brugia malayi Muscleblind-like protein 0.0181 0.2402 0.405
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Onchocerca volvulus 0.0074 0.0904 0.1304
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0025 0.0207 0.0154
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0147 0.0147
Brugia malayi Pre-SET motif family protein 0.0431 0.5895 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0147 0.0173
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0147 0.0147
Entamoeba histolytica hypothetical protein 0.0025 0.0207 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0694 0.9404
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0012 0.0031 0.0031
Brugia malayi Pre-SET motif family protein 0.0062 0.0736 0.1213
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0736 0.0736
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0736 0.0736
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0127 0.0143
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0019 0.0127 0.0143
Echinococcus multilocularis chromobox protein 1 0.0073 0.0887 0.0887
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0181 0.2402 0.4048
Brugia malayi Associated with TFs and helicases family protein 0.0012 0.0031 0.0012
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0481 0.0672
Brugia malayi Protein cec-1. 0.0012 0.0031 0.0012
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0012 0.0031 0.0012
Echinococcus multilocularis Chromo domain 0.0012 0.0031 0.0031
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0012 0.0031 0.0031
Leishmania major phosphopantetheinyl transferase-like protein 0.0025 0.0207 0.1604
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0025 0.0207 0.0154
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0016 0.0082 0.0077
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0014 0.0055 0.0055
Echinococcus granulosus muscleblind protein 0.0181 0.2402 0.2402
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0521 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0127 0.0143
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0574 0.0934
Echinococcus multilocularis chromobox protein 1 0.0073 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0147 0.1904
Schistosoma mansoni hypothetical protein 0.0178 0.2352 0.2352
Treponema pallidum hypothetical protein 0.0299 0.4055 1
Echinococcus granulosus survival motor neuron protein 1 0.0241 0.3233 0.3233
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0087 0.1085 0.1804
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0431 0.5895 1
Schistosoma mansoni chromobox protein 0.0073 0.0887 0.0887
Schistosoma mansoni DNA polymerase eta 0.0047 0.0521 0.0521
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0012 0.0031 0.0031
Plasmodium vivax SET domain protein, putative 0.0062 0.0736 0.1753
Schistosoma mansoni hypothetical protein 0.0035 0.0349 0.0349
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0127 0.0143
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0736 0.0736
Leishmania major DNA polymerase eta, putative 0.0047 0.0521 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.2012 0.3384
Echinococcus granulosus GPCR family 2 0.0016 0.0088 0.0088
Echinococcus multilocularis muscleblind protein 0.0181 0.2402 0.2402
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0521 0.0847
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1565 0.2622
Onchocerca volvulus 0.049 0.6727 1
Echinococcus granulosus chromobox protein 1 0.0073 0.0887 0.0887
Schistosoma mansoni microtubule-associated protein tau 0.0724 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0429 0.5872 0.5872
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0736 0.0736
Trichomonas vaginalis set domain proteins, putative 0.049 0.6727 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0088 0.0106
Brugia malayi hypothetical protein 0.0012 0.0031 0.0012
Brugia malayi Valyl-tRNA synthetase 0.0012 0.0031 0.0012
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.027 0.0356
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0.0207 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0147 0.1904
Schistosoma mansoni hypothetical protein 0.0429 0.5872 0.5872
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0349 0.0553
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0241 0.3233 0.5464
Schistosoma mansoni cpg binding protein 0.0032 0.0309 0.0309
Brugia malayi hypothetical protein 0.0153 0.2012 0.3386
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Schistosoma mansoni hypothetical protein 0.0178 0.2352 0.2352
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0437 0.0607
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0299 0.4055 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0.0207 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0437 0.0701
Onchocerca volvulus 0.0012 0.0031 0.000000054034
Schistosoma mansoni hypothetical protein 0.0049 0.0551 0.0551
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0088 0.0109
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0299 0.4055 1
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0481 0.0672
Echinococcus multilocularis dna polymerase eta 0.0047 0.0521 0.0521
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0736 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0147 0.0209
Loa Loa (eye worm) hypothetical protein 0.0032 0.0313 0.049
Echinococcus multilocularis Chromobox protein 3 0.0012 0.0031 0.0031
Loa Loa (eye worm) helicase 0.0012 0.0031 0.0009
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0015 0.0075 0.0066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0641 0.0641
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0088 0.0106
Brugia malayi CHD4 protein 0.0014 0.0055 0.0053
Loa Loa (eye worm) hypothetical protein 0.0062 0.0736 0.1211
Schistosoma mansoni cpg binding protein 0.003 0.0285 0.0285
Schistosoma mansoni hypothetical protein 0.0012 0.0031 0.0031
Loa Loa (eye worm) CHromoDomain protein family member 0.0014 0.0055 0.005
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.0326 0.4176
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0299 0.4055 1
Trypanosoma brucei unspecified product 0.002 0.0147 0.1904
Echinococcus granulosus dna polymerase kappa 0.002 0.0147 0.0147
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0025 0.0207 0.2494
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Echinococcus granulosus cpg binding protein 0.0032 0.0309 0.0309
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.1085 0.1085
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0207 0.3202
Echinococcus granulosus dna polymerase eta 0.0047 0.0521 0.0521
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0026 0.0026
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.0887 0.1467
Loa Loa (eye worm) hypothetical protein 0.0051 0.0574 0.0934
Echinococcus multilocularis GPCR, family 2 0.0016 0.0088 0.0088
Echinococcus multilocularis dna polymerase kappa 0.002 0.0147 0.0147
Echinococcus multilocularis geminin 0.0178 0.2352 0.2352
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0285 0.0442
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0521 1
Echinococcus granulosus Chromo domain 0.0012 0.0031 0.0031
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0299 0.4055 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0207 0.0437
Trichomonas vaginalis conserved hypothetical protein 0.0016 0.0082 0.0077
Brugia malayi chromobox protein homolog 3 0.0041 0.0437 0.0704
Onchocerca volvulus 0.0087 0.1085 0.1574
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0437 0.0607
Brugia malayi hypothetical protein 0.0241 0.3233 0.5465
Echinococcus granulosus dnaJ subfamily B 0.0429 0.5872 0.5872
Loa Loa (eye worm) hypothetical protein 0.0035 0.0349 0.0551
Echinococcus granulosus Chromobox protein 3 0.0012 0.0031 0.0031
Giardia lamblia DINP protein human, muc B family 0.002 0.0147 0.5
Brugia malayi SET domain containing protein 0.0015 0.0072 0.0082
Brugia malayi Heterochromatin protein 1 0.0073 0.0887 0.1469
Brugia malayi M-phase phosphoprotein, mpp8 0.0012 0.0031 0.0012
Schistosoma mansoni survival motor neuron protein 0.0049 0.0551 0.0551
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1565 0.2622
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Echinococcus multilocularis cpg binding protein 0.0032 0.0309 0.0309
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0147 0.659
Trichomonas vaginalis chromobox protein, putative 0.0073 0.0887 0.1278
Schistosoma mansoni chromobox protein 0.0012 0.0031 0.0031
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.079 0.079
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0056 0.0641 0.0641
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Schistosoma mansoni chromobox protein 0.0012 0.0031 0.0031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0641 0.0641
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.1085 0.1085
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.0326 0.4775
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0551 0.0897
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0147 0.0173
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0127 0.0143
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0481 0.0672
Loa Loa (eye worm) hypothetical protein 0.0047 0.0521 0.0844
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0019 0.0127 0.0143
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0088 0.0088
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.1085 0.1085
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0056 0.0641 0.0641
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0025 0.0207 0.2494
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Onchocerca volvulus 0.0032 0.0313 0.0421
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0147 0.0206
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0014 0.0055 0.0055
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0574 0.0936
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0147 0.1904
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0736 0.0736
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0088 0.0109
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0056 0.0641 0.1048
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0299 0.4055 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0147 0.0147
Schistosoma mansoni chromobox protein 0.0073 0.0887 0.0887
Brugia malayi CXXC zinc finger family protein 0.003 0.0285 0.0445
Schistosoma mansoni cpg binding protein 0.0032 0.0309 0.0309
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0012 0.0031 0.0031
Schistosoma mansoni hypothetical protein 0.0016 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0012 0.0031 0.0009
Echinococcus granulosus geminin 0.0178 0.2352 0.2352

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 14 mg kg-1 Anticonvulsant activity in ip dosed albino CF1 mouse assessed as protection against maximal electroshock-induced seizure after 30 mins ChEMBL. 21861463
ED50 (functional) = 30 mg kg-1 Anticonvulsant activity in ip dosed albino CF1 mouse assessed as protection against 6 Hz psychomotor seizure after 30 mins ChEMBL. 21861463
TD50 (ADMET) = 57 mg kg-1 Neurotoxicity in ip dosed albino CF1 mouse assessed as median neurological impairing dose after 30 mins ChEMBL. 21861463
Time (ADMET) = 0.25 hr Neurotoxicity in ip dosed albino CF1 mouse assessed as time of peak effect for median neurological impairing ChEMBL. 21861463
Time (functional) = 0.5 hr Anticonvulsant activity in ip dosed albino CF1 mouse assessed as time of peak effect for protection against maximal electroshock-induced seizure ChEMBL. 21861463
Time (functional) = 0.5 hr Anticonvulsant activity in ip dosed albino CF1 mouse assessed as time of peak effect for protection against 6 Hz psychomotor seizure ChEMBL. 21861463

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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