Detailed information for compound 1778434

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.446 | Formula: C23H25F2NO3
  • H donors: 1 H acceptors: 2 LogP: 2.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1CCCN(C1)CCO/C=C\c1cc(F)ccc1Cc1ccccc1F
  • InChi: 1S/C23H25F2NO3/c24-21-8-7-17(14-19-4-1-2-6-22(19)25)18(15-21)9-12-29-13-11-26-10-3-5-20(16-26)23(27)28/h1-2,4,6-9,12,15,20H,3,5,10-11,13-14,16H2,(H,27,28)/b12-9-
  • InChiKey: LFJRBVHGXKJLHK-XFXZXTDPSA-N  

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
Mus musculus solute carrier family 6 (neurotransmitter transporter, GABA), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium- and chloride-dependent GABA transporter 2, putative Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Get druggable targets OG5_126944 All targets in OG5_126944
Echinococcus multilocularis sodium:chloride dependent neurotransmitter Get druggable targets OG5_126944 All targets in OG5_126944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum ko:K10420 dynein light chain Tctex-type 1, putative Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum Sodium- and chloride-dependent creatine transporter 1, putative Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum Sodium- and chloride-dependent GABA transporter 3, putative Get druggable targets OG5_126944 All targets in OG5_126944
Echinococcus granulosus sodium:chloride dependent neurotransmitter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Get druggable targets OG5_126944 All targets in OG5_126944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126944 All targets in OG5_126944

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative solute carrier family 6 (neurotransmitter transporter, GABA), member 1 599 aa 605 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0143 0.0672
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0019 0.0035 0.0321
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0566
Brugia malayi hypothetical protein 0.0019 0.0035 0.0566
Loa Loa (eye worm) hypothetical protein 0.0123 0.0287 0.4683
Loa Loa (eye worm) hypothetical protein 0.0257 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Loa Loa (eye worm) solute carrier family 6 member 4 0.0019 0.0035 0.0566
Echinococcus multilocularis survival motor neuron protein 1 0.0257 0.0612 0.2882
Onchocerca volvulus 0.0019 0.0035 0.2971
Onchocerca volvulus 0.0019 0.0035 0.2971
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0082 0.0082
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0019 0.0035 0.0321
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0019 0.0035 0.0321
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Brugia malayi Inositol-1 0.0038 0.0082 0.1345
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0013 0.0063
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0019 0.0035 0.0321
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0009 0.0081
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0037 0.4477
Schistosoma mansoni ap endonuclease 0.0019 0.0037 0.0341
Echinococcus granulosus survival motor neuron protein 1 0.0257 0.0612 0.5661
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0122
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0143 0.1321
Schistosoma mansoni sodium-dependent amino acid transporter 0.0019 0.0035 0.0321
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0037 0.0341
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0037 0.4477
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0009 0.0041
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0123 0.0287 0.2651
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0013 0.0214
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0019 0.0035 0.0163
Echinococcus multilocularis serotonin transporter 0.0019 0.0035 0.0163
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0082 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0019 0.0035 0.0163
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0019 0.0035 0.0321
Brugia malayi hypothetical protein 0.0257 0.0612 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0566
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0132 0.2164
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.0857
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0882 0.2124 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0122
Plasmodium falciparum amino acid transporter, putative 0.0019 0.0035 0.0122
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0229 0.0544 0.0544
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0037 0.013
Loa Loa (eye worm) inositol-1 0.0038 0.0082 0.1345
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0019 0.0035 0.0321
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0037 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0037 0.4477
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0013 0.0124
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0063 0.0143 0.1321
Schistosoma mansoni inositol monophosphatase 0.0038 0.0082 0.0761
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0082 1
Brugia malayi CXXC zinc finger family protein 0.0032 0.0066 0.1084
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.0135 0.0474
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Echinococcus granulosus sodium and chloride dependent glycine 0.0019 0.0035 0.0321
Loa Loa (eye worm) histone methyltransferase 0.001 0.0013 0.0219
Echinococcus multilocularis sodium and chloride dependent glycine 0.0019 0.0035 0.0163
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Plasmodium vivax amine transporter, putative 0.0019 0.0035 0.0122
Echinococcus multilocularis sodium and chloride dependent glycine 0.0019 0.0035 0.0163
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.0143 0.2626
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0001 0.0006
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0037 0.0602
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0037 0.4477
Schistosoma mansoni cpg binding protein 0.0032 0.0066 0.0614
Schistosoma mansoni sodium/chloride dependent transporter 0.0019 0.0035 0.0321
Echinococcus granulosus serotonin transporter 0.0019 0.0035 0.0321
Onchocerca volvulus 0.0019 0.0035 0.2971
Echinococcus granulosus sodium and chloride dependent glycine 0.0019 0.0035 0.0321
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0082 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0066 0.1084
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0037 0.4477
Mycobacterium leprae PROBABLE DIHYDROPTEROATE SYNTHASE 2 FOLP2 (DHPS 2) (Dihydropteroate pyrophosphorylase 2) 0.0229 0.0544 0.0544
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0082 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0019 0.0035 0.0321
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.0857
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0287 0.2651
Schistosoma mansoni sodium/chloride dependent transporter 0.0019 0.0035 0.0321
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0007 0.0857
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0037 0.4477
Loa Loa (eye worm) norepinephrine transporter 0.0019 0.0035 0.0566
Onchocerca volvulus 0.0032 0.0066 0.5687
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0566
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0037 0.0678
Plasmodium vivax hypothetical protein, conserved 0.0019 0.0035 0.0122
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0143 0.0143
Toxoplasma gondii hypothetical protein 0.0019 0.0035 0.0122
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0037 0.0037
Toxoplasma gondii hypothetical protein 0.0019 0.0035 0.0122
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0123 0.0287 0.135
Onchocerca volvulus 0.0052 0.0117 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0037 0.0602
Echinococcus granulosus cpg binding protein 0.0033 0.0071 0.0654
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0229 0.0544 0.0706
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0009 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0082 1
Schistosoma mansoni cpg binding protein 0.0033 0.0071 0.0654
Leishmania major methionine synthase, putative 0.0229 0.0544 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0082 0.1514
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.4139 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.0857
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0082 0.0289
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0229 0.0544 0.0544
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0229 0.0544 0.0544
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0019 0.0035 0.0321
Schistosoma mansoni survival motor neuron protein 0.0052 0.0117 0.1079
Echinococcus multilocularis cpg binding protein 0.0033 0.0071 0.0333
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0143 0.0185
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.118 0.2844 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0566
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0019 0.0035 0.0566
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0019 0.0035 0.0321
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0009 0.0081
Schistosoma mansoni cpg binding protein 0.0033 0.0071 0.0654
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0037 0.4477
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0082 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0082 0.0388
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0073 0.0094
Loa Loa (eye worm) hypothetical protein 0.0123 0.0287 0.4683
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.0857
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0082 0.0761
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0566
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0566
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0037 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Mycobacterium leprae Probable 5-methyltetrahydrofolate--homocystein methyltransferase MetH (Methionine synthase, vitamin-B12 dependent isozyme) (MS) 0.0229 0.0544 0.0544
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0019 0.0035 0.0321
Schistosoma mansoni inositol monophosphatase 0.0038 0.0082 0.0761
Onchocerca volvulus 0.0019 0.0035 0.2971
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0287 0.2651
Echinococcus multilocularis dnaJ subfamily B 0.0451 0.1081 0.509
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0037 1
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) 0.0229 0.0544 0.0706
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0007 0.0857
Loa Loa (eye worm) serotonin transporter b 0.0019 0.0035 0.0566
Toxoplasma gondii dihydropteroate synthase 0.118 0.2844 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0117 0.1906
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0143 0.2333
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0073 0.0073
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0.0035 0.0122
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0037 0.0174
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.0152 0.1408
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.0857
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0082 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0007 0.0857
Schistosoma mansoni hypothetical protein 0.0052 0.0117 0.1079
Loa Loa (eye worm) hypothetical protein 0.0019 0.0035 0.0566
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0143 0.0143
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0287 0.2651
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.118 0.2844 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0082 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.118 0.2844 1
Trichomonas vaginalis helicase, putative 0.0007 0.0007 0.0857
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.3188 0.77 1
Echinococcus granulosus dnaJ subfamily B 0.0451 0.1081 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0009 0.0081
Plasmodium falciparum transporter, putative 0.0019 0.0035 0.0122
Toxoplasma gondii exonuclease III APE 0.0019 0.0037 0.013
Schistosoma mansoni hypothetical protein 0.0451 0.1081 1
Schistosoma mansoni ap endonuclease 0.0019 0.0037 0.0341
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0037 0.0048
Mycobacterium ulcerans B12-dependent methionine synthase 0.0229 0.0544 0.0544
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0007 0.0857

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 71.1 % Inhibition of mouse GAT2 expressed in HEK cells assessed as remaining [3H]-GABA uptake at 100 uM after 25 mins by liquid scintillation counting analysis relative to control ChEMBL. 23598250
IC50 (binding) = 4.55 Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis ChEMBL. 23598250
IC50 (binding) = 6.52 Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis ChEMBL. 23598250

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.