Detailed information for compound 373815

Basic information

Technical information
  • TDR Targets ID: 373815
  • Name: [(2S,3S)-3-[bis(4-fluorophenyl)methoxy]-8-met hyl-8-azabicyclo[3.2.1]octan-2-yl]methyl 4-(4 -nitrophenyl)butanoate
  • MW: 564.62 | Formula: C32H34F2N2O5
  • H donors: 0 H acceptors: 3 LogP: 6.55 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC[C@H]1[C@H](CC2N(C1CC2)C)OC(c1ccc(cc1)F)c1ccc(cc1)F)CCCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C32H34F2N2O5/c1-35-27-17-18-29(35)28(20-40-31(37)4-2-3-21-5-15-26(16-6-21)36(38)39)30(19-27)41-32(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23/h5-16,27-30,32H,2-4,17-20H2,1H3/t27?,28-,29?,30+/m1/s1
  • InChiKey: ISHZMODEJXNZNN-CUCXNEOWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-nitrophenyl)butanoic acid [(2S,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl ester
  • 4-(4-nitrophenyl)butyric acid [(2S,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL References
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Norepinephrine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi jmjC domain containing protein 0.0014 0.0066 0.0066
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.0192 0.0191
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0052 0.0501 0.05
Brugia malayi hypothetical protein 0.0027 0.0222 0.0222
Schistosoma mansoni lamin 0.0023 0.0175 0.0165
Echinococcus granulosus acetylcholinesterase 0.0901 1 1
Entamoeba histolytica hypothetical protein 0.0027 0.0222 0.8113
Brugia malayi jmjC domain containing protein 0.0014 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0018 0.0114 0.1584
Loa Loa (eye worm) hypothetical protein 0.0011 0.004 0.0039
Schistosoma mansoni BC026374 protein (S09 family) 0.0152 0.1619 0.161
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0014 0.0066 0.0852
Brugia malayi Pre-SET motif family protein 0.018 0.1929 0.1929
Onchocerca volvulus 0.0022 0.016 0.0473
Echinococcus multilocularis cpg binding protein 0.0023 0.0174 0.0173
Brugia malayi E1-E2 ATPase family protein 0.0009 0.001 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.043 0.042
Schistosoma mansoni hypothetical protein 0.0027 0.0218 0.0209
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Brugia malayi hypothetical protein 0.0089 0.0907 0.0907
Echinococcus multilocularis jumonji domain containing 1A 0.0014 0.0066 0.0065
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0044 0.0409 0.2484
Mycobacterium ulcerans aldehyde dehydrogenase 0.0052 0.0501 0.3052
Loa Loa (eye worm) inositol-1 0.0032 0.0271 0.027
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0018 0.0114 0.1584
Schistosoma mansoni hypothetical protein 0.0027 0.0218 0.0209
Brugia malayi jmjC domain containing protein 0.0014 0.0066 0.0066
Echinococcus multilocularis dnaJ subfamily B 0.0312 0.3408 0.3407
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0009 0.001 0.0009
Entamoeba histolytica hypothetical protein 0.0027 0.0222 0.8113
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.0009
Echinococcus multilocularis inositol monophosphatase 1 0.0032 0.0271 0.027
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.1619 0.161
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0014 0.0066 0.2151
Brugia malayi Carboxylesterase family protein 0.0152 0.1619 0.1619
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0469 0.0468
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0047 0.0445 0.0436
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0032 0.0271 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 0.4101
Loa Loa (eye worm) jmjC domain-containing protein 0.0014 0.0066 0.0065
Plasmodium falciparum JmjC domain-containing protein, putative 0.0014 0.0066 0.0852
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.3182 0.3175
Leishmania major phosphopantetheinyl transferase-like protein 0.0018 0.0114 0.2128
Onchocerca volvulus 0.0152 0.1619 0.5072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.043 0.042
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0026 0.0208 0.0207
Onchocerca volvulus 0.005 0.0469 0.1448
Schistosoma mansoni eyes absent homolog 0.0089 0.0907 0.0898
Toxoplasma gondii hypothetical protein 0.0023 0.0175 0.2499
Schistosoma mansoni hypothetical protein 0.0312 0.3408 0.3401
Brugia malayi jmjC domain containing protein 0.0014 0.0066 0.0066
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 0.4101
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0469 0.046
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0027 0.0218 0.0217
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0469 0.046
Brugia malayi E1-E2 ATPase family protein 0.0009 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.0035 0.0034
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0051 0.0482 0.0481
Brugia malayi Carboxylesterase family protein 0.0152 0.1619 0.1619
Echinococcus granulosus neuropeptide receptor A26 0.0356 0.3896 0.3895
Onchocerca volvulus 0.005 0.0469 0.1448
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.043 0.0429
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0018 0.0114 0.065
Echinococcus granulosus cation transporting ATPase 13A3 0.0009 0.001 0.0009
Brugia malayi hypothetical protein 0.0152 0.1619 0.1619
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0023 0.0175 0.052
Schistosoma mansoni memapsin-2 (A01 family) 0.0143 0.1514 0.1506
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0009 0.001 0.0009
Schistosoma mansoni peptidase Clp (S14 family) 0.0067 0.0669 0.066
Echinococcus multilocularis BC026374 protein (S09 family) 0.0152 0.1619 0.1618
Loa Loa (eye worm) hypothetical protein 0.0292 0.3182 0.3181
Echinococcus granulosus phospholipid transporting ATPase IIB 0.0009 0.001 0.0009
Onchocerca volvulus 0.0152 0.1619 0.5072
Trichomonas vaginalis spcc417.12 protein, putative 0.0152 0.1619 0.7323
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0026 0.0208 0.0207
Loa Loa (eye worm) jmjC domain-containing protein 0.0014 0.0066 0.0065
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0175 0.0174
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0018 0.0114 0.1584
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0018 0.0114 0.1584
Loa Loa (eye worm) hypothetical protein 0.0011 0.0035 0.0034
Echinococcus granulosus GPCR family 2 0.0027 0.0218 0.0217
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0009 0.001 0.0009
Echinococcus granulosus histone lysine methyltransferase setb 0.0026 0.0208 0.0207
Schistosoma mansoni hypothetical protein 0.0027 0.0218 0.0209
Echinococcus granulosus microtubule associated protein 2 0.0595 0.6577 0.6576
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.001 0.0009
Echinococcus multilocularis cation transporting ATPase 13A3 0.0009 0.001 0.0009
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0027 0.0222 0.0221
Schistosoma mansoni aldehyde dehydrogenase 0.0052 0.0501 0.0491
Loa Loa (eye worm) hypothetical protein 0.0059 0.0571 0.057
Echinococcus multilocularis phospholipid transporting ATPase VA 0.0009 0.001 0.0009
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0018 0.0114 0.1584
Brugia malayi jmjC domain containing protein 0.0051 0.0482 0.0482
Echinococcus multilocularis cation transporting ATPase 13A1 0.0009 0.001 0.0009
Echinococcus multilocularis para nitrobenzyl esterase 0.0152 0.1619 0.1618
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.3182 0.3175
Entamoeba histolytica hypothetical protein 0.0018 0.0114 0.3998
Onchocerca volvulus 0.0152 0.1619 0.5072
Plasmodium falciparum amino acid transporter, putative 0.005 0.0469 0.6964
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0018 0.0114 0.065
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.001 0.0009
Schistosoma mansoni hypothetical protein 0.0027 0.0222 0.0212
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.0009
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0014 0.0066 0.2151
Echinococcus granulosus carboxylesterase 5A 0.0901 1 1
Brugia malayi Inositol-1 0.0032 0.0271 0.0271
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0009 0.001 0.0009
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0208 0.0199
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0469 0.046
Schistosoma mansoni cpg binding protein 0.0023 0.0174 0.0164
Loa Loa (eye worm) hypothetical protein 0.0026 0.0208 0.0207
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0208 0.0199
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0023 0.0175 0.2499
Brugia malayi CXXC zinc finger family protein 0.0022 0.016 0.016
Toxoplasma gondii hypothetical protein 0.005 0.0469 0.6964
Echinococcus granulosus phospholipid transporting ATPase VA 0.0009 0.001 0.0009
Schistosoma mansoni neuroligin 3 (S09 family) 0.0152 0.1619 0.161
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0018 0.0114 0.065
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0067 0.0669 0.0669
Brugia malayi hypothetical protein 0.005 0.0469 0.0469
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.018 0.1929 0.1928
Echinococcus granulosus phd:f box containing protein 0.0014 0.0066 0.0065
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0052 0.0501 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0032 0.0271 0.119
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0027 0.0218 0.0217
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0023 0.0175 0.2499
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0152 0.1619 0.1618
Echinococcus multilocularis cation transporting atpase worm 0.0009 0.001 0.0009
Onchocerca volvulus 0.005 0.0469 0.1448
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0015 0.008 0.0079
Onchocerca volvulus 0.0026 0.0208 0.0625
Echinococcus multilocularis musashi 0.0023 0.0175 0.0174
Brugia malayi MH2 domain containing protein 0.0091 0.0934 0.0934
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0014 0.0066 0.0852
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0469 0.0468
Echinococcus multilocularis copper transporting ATPase 1 0.0009 0.001 0.0009
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.3182 1
Echinococcus multilocularis neuropeptide s receptor 0.0356 0.3896 0.3895
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0032 0.0271 1
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.3182 0.3181
Loa Loa (eye worm) hypothetical protein 0.0014 0.0066 0.0065
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0027 0.0222 0.0221
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0086 0.0875 0.0875
Echinococcus multilocularis carboxylesterase 5A 0.0901 1 1
Schistosoma mansoni acetylcholinesterase 0.0152 0.1619 0.161
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 1
Echinococcus granulosus neuroligin 0.0152 0.1619 0.1618
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0469 0.046
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.043 0.0429
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0901 1 1
Schistosoma mansoni jumonji domain containing protein 0.0014 0.0066 0.0056
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0009 0.001 0.0009
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0009 0.001 0.0009
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0469 0.046
Schistosoma mansoni protein phosphatase 2C 0.0014 0.0066 0.0056
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.3182 0.3181
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.001 0.0009
Mycobacterium ulcerans carboxylesterase, LipT 0.0152 0.1619 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.0469 0.0468
Loa Loa (eye worm) hypothetical protein 0.0292 0.3182 0.3181
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0175 0.0174
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0067 0.0669 1
Plasmodium vivax hypothetical protein, conserved 0.005 0.0469 0.6964
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0152 0.1619 0.1618
Loa Loa (eye worm) hypothetical protein 0.0027 0.0218 0.0217
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0023 0.0175 0.2499
Brugia malayi Latrophilin receptor protein 2 0.0027 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.0009
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0015 0.008 0.0079
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0051 0.0482 0.0481
Brugia malayi hypothetical protein 0.0009 0.001 0.001
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0027 0.0218 0.0217
Brugia malayi Probable cation-transporting ATPase C10C6.6 in chromosome IV 0.0009 0.001 0.001
Loa Loa (eye worm) serotonin transporter b 0.0292 0.3182 0.3181
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.1619 0.161
Echinococcus granulosus intermediate filament protein 0.0023 0.0175 0.0174
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.0469
Loa Loa (eye worm) MH2 domain-containing protein 0.0091 0.0934 0.0933
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0086 0.0875 0.0874
Loa Loa (eye worm) CXXC zinc finger family protein 0.0022 0.016 0.0159
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.0469 0.0468
Onchocerca volvulus 0.0023 0.0175 0.0521
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0175 0.0175
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0152 0.1619 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0469 0.0468
Loa Loa (eye worm) hypothetical protein 0.0067 0.0669 0.0669
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0469 0.0468
Echinococcus granulosus cation transporting atpase worm 0.0009 0.001 0.0009
Schistosoma mansoni intermediate filament proteins 0.0023 0.0175 0.0165
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0063 0.0625 0.0615
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Schistosoma mansoni lamin 0.0023 0.0175 0.0165
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0032 0.0271 0.1625
Echinococcus granulosus JmjC domain containing protein 4 0.0014 0.0066 0.0065
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.0009
Echinococcus multilocularis microtubule associated protein 2 0.0595 0.6577 0.6576
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0067 0.0669 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0009 0.001 0.0009
Plasmodium falciparum transporter, putative 0.005 0.0469 0.6964
Mycobacterium ulcerans aldehyde dehydrogenase 0.0052 0.0501 0.3052
Loa Loa (eye worm) acetylcholinesterase 1 0.0901 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0052 0.0496 0.0487
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0067 0.0669 0.0669
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0044 0.0409 0.6058
Brugia malayi Calcitonin receptor-like protein seb-1 0.0086 0.0875 0.0875
Loa Loa (eye worm) hypothetical protein 0.0901 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0595 0.6577 0.6573
Schistosoma mansoni phosphatidylserine receptor 0.0014 0.0066 0.0056
Echinococcus granulosus lamin dm0 0.0023 0.0175 0.0174
Echinococcus granulosus lysine specific demethylase 5A 0.0052 0.0496 0.0495
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0011 0.004 0.0039
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0152 0.1619 1
Mycobacterium leprae conserved hypothetical protein 0.0018 0.0114 0.1584
Echinococcus multilocularis neuroligin 0.0152 0.1619 0.1618
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0063 0.0625 0.0625
Brugia malayi cytoplasmic intermediate filament protein 0.0012 0.0054 0.0054
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.0469 0.0468
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.001 0.0009
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0032 0.0271 0.2825
Schistosoma mansoni inositol monophosphatase 0.0032 0.0271 0.0262
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0032 0.0271 1
Loa Loa (eye worm) carboxylesterase 0.0901 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0042 0.039 0.5761
Giardia lamblia Phospholipid-transporting ATPase IA, putative 0.0009 0.001 0.5
Echinococcus granulosus serotonin transporter 0.0292 0.3182 0.3181
Echinococcus multilocularis acetylcholinesterase 0.0901 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0875 0.0874
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0067 0.0669 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0009 0.001 0.0009
Brugia malayi intermediate filament protein 0.0023 0.0175 0.0175
Echinococcus granulosus dnaJ subfamily B 0.0312 0.3408 0.3407
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0469 0.0468
Echinococcus multilocularis lysine specific demethylase 5A 0.0051 0.0482 0.0481
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0032 0.0271 0.3962
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0032 0.0271 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0027 0.0218 0.0217
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0469 0.046
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0469 0.0468
Echinococcus multilocularis lamin 0.0023 0.0175 0.0174
Echinococcus multilocularis phd:f box containing protein 0.0014 0.0066 0.0065
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Schistosoma mansoni transcription factor LCR-F1 0.0027 0.0222 0.0212
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0009 0.001 0.5
Echinococcus multilocularis JmjC domain containing protein 4 0.0014 0.0066 0.0065
Onchocerca volvulus 0.0063 0.0625 0.1938
Schistosoma mansoni hypothetical protein 0.0059 0.0571 0.0562
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0009 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0063 0.0625 0.0624
Toxoplasma gondii aldehyde dehydrogenase 0.0052 0.0501 0.7442
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.043 0.0429
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.6964
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0026 0.0208 0.0199
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0032 0.0271 0.5323
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0029 0.0234 0.3395
Echinococcus multilocularis lysine specific demethylase 6a 0.0014 0.0066 0.0065
Echinococcus multilocularis acetylcholinesterase 0.0901 1 1
Brugia malayi potential phospholipid-transporting ATPase IIB, putative 0.0009 0.001 0.001
Loa Loa (eye worm) E1-E2 ATPase 0.0009 0.001 0.0009
Echinococcus multilocularis neuropeptide receptor A26 0.0356 0.3896 0.3895
Brugia malayi Carboxylesterase family protein 0.0152 0.1619 0.1619
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.043 0.042
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0032 0.0271 0.119
Loa Loa (eye worm) hypothetical protein 0.0901 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0469 0.046
Trichomonas vaginalis inositol monophosphatase, putative 0.0032 0.0271 0.119
Brugia malayi latrophilin 2 splice variant baaae 0.0059 0.0571 0.0571
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.0469 0.6964
Loa Loa (eye worm) hypothetical protein 0.0089 0.0907 0.0906
Schistosoma mansoni hypothetical protein 0.0027 0.0218 0.0209
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0014 0.0066 0.2151
Loa Loa (eye worm) hypothetical protein 0.0014 0.0066 0.0065
Schistosoma mansoni phd/f-box containing protein 0.0014 0.0066 0.0056
Echinococcus multilocularis GPCR, family 2 0.0027 0.0218 0.0217
Onchocerca volvulus 0.0023 0.0175 0.0521
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.0174
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0469 0.046
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.0469
Leishmania major hypothetical protein, conserved 0.0014 0.0066 0.1145
Entamoeba histolytica hypothetical protein 0.0027 0.0222 0.8113
Echinococcus granulosus cation transporting ATPase 13A1 0.0009 0.001 0.0009
Onchocerca volvulus 0.0292 0.3182 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.6964
Brugia malayi Probable ClpP-like protease 0.0067 0.0669 0.0669
Plasmodium vivax SET domain protein, putative 0.0026 0.0208 0.3006
Echinococcus granulosus peptidase Clp S14 family 0.0044 0.0409 0.0408
Schistosoma mansoni cpg binding protein 0.0022 0.016 0.015
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0009 0.001 0.001
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0012 0.0054 0.0053
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0029 0.0234 0.1392
Entamoeba histolytica hypothetical protein 0.0027 0.0222 0.8113
Loa Loa (eye worm) hypothetical protein 0.0089 0.0907 0.0906
Echinococcus granulosus L aminoadipate semialdehyde 0.0063 0.0625 0.0624
Plasmodium vivax JmjC domain containing protein 0.0014 0.0066 0.0852
Echinococcus multilocularis L aminoadipate semialdehyde 0.0063 0.0625 0.0624
Loa Loa (eye worm) calcium ATPase 0.0009 0.001 0.0009
Schistosoma mansoni jumonji domain containing protein 0.0051 0.0482 0.0473
Plasmodium vivax amine transporter, putative 0.005 0.0469 0.6964
Loa Loa (eye worm) latrophilin receptor protein 2 0.0027 0.0218 0.0217
Loa Loa (eye worm) hypothetical protein 0.0152 0.1619 0.1618
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0469 0.046
Schistosoma mansoni inositol monophosphatase 0.0032 0.0271 0.0262
Echinococcus granulosus inositol monophosphatase 1 0.0032 0.0271 0.027
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 0.208
Echinococcus granulosus neuropeptide s receptor 0.0356 0.3896 0.3895
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0067 0.0669 1
Brugia malayi Carboxylesterase family protein 0.0152 0.1619 0.1619
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0469 0.046
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0468
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.0469 0.0468
Echinococcus multilocularis lamin dm0 0.0023 0.0175 0.0174
Giardia lamblia Copper-transporting P-type ATPase 0.0009 0.001 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0052 0.0501 0.3052
Mycobacterium tuberculosis Carboxylesterase LipT 0.0152 0.1619 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.6964
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0052 0.0501 0.3052
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.3182 0.3182
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0152 0.1619 0.7323
Loa Loa (eye worm) carboxylesterase 0.0152 0.1619 0.1618
Schistosoma mansoni jumonji/arid domain-containing protein 0.0052 0.0496 0.0487
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0208 0.0199
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0026 0.0208 0.3006
Loa Loa (eye worm) hypothetical protein 0.0292 0.3182 0.3181
Echinococcus granulosus BC026374 protein S09 family 0.0152 0.1619 0.1618
Toxoplasma gondii hypothetical protein 0.005 0.0469 0.6964
Echinococcus granulosus copper transporting ATPase 1 0.0009 0.001 0.0009
Echinococcus granulosus acetylcholinesterase 0.0901 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0027 0.0218 0.0218
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.043 0.0429
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.0468
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0469 0.046
Loa Loa (eye worm) hypothetical protein 0.0014 0.0066 0.0065
Onchocerca volvulus 0.0205 0.2207 0.6926
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0018 0.0114 0.0329
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0052 0.0501 0.05
Trichomonas vaginalis set domain proteins, putative 0.0205 0.2207 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.043 0.0429
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0469 0.0469
Brugia malayi Carboxylesterase family protein 0.0901 1 1
Brugia malayi jmjC domain containing protein 0.0052 0.0496 0.0496
Echinococcus granulosus lysine specific demethylase 6a 0.0014 0.0066 0.0065
Onchocerca volvulus 0.0152 0.1619 0.5072
Loa Loa (eye worm) hypothetical protein 0.0009 0.001 0.0009
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.0469 0.0468
Loa Loa (eye worm) jmjC domain-containing protein 0.0014 0.0066 0.0065
Echinococcus multilocularis phospholipid transporting ATPase IIB 0.0009 0.001 0.0009
Echinococcus granulosus para nitrobenzyl esterase 0.0152 0.1619 0.1618
Echinococcus multilocularis peptidase Clp (S14 family) 0.0044 0.0409 0.0408
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.0468
Loa Loa (eye worm) hypothetical protein 0.0023 0.017 0.0169
Onchocerca volvulus 0.0152 0.1619 0.5072
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0014 0.0066 0.0056
Loa Loa (eye worm) jmjC domain-containing protein 0.0052 0.0496 0.0495
Schistosoma mansoni gliotactin 0.0152 0.1619 0.161
Loa Loa (eye worm) transcription factor SMAD2 0.0091 0.0934 0.0933
Loa Loa (eye worm) carboxylesterase 0.0152 0.1619 0.1618
Schistosoma mansoni aldehyde dehydrogenase 0.0052 0.0501 0.0491
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0067 0.0669 1
Echinococcus multilocularis serotonin transporter 0.0292 0.3182 0.3181
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.1619 0.161
Echinococcus granulosus jumonji domain containing 1A 0.0014 0.0066 0.0065
Trypanosoma brucei hypothetical protein, conserved 0.0018 0.0114 0.3998
Brugia malayi Na,K-ATPase alpha subunit 0.0009 0.001 0.001
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.001 0.0009
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0469 0.0469
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0044 0.0409 0.2484
Schistosoma mansoni cpg binding protein 0.0023 0.0174 0.0164
Echinococcus multilocularis phosphoserine phosphatase 0.0009 0.001 0.0009
Echinococcus granulosus cpg binding protein 0.0023 0.0174 0.0173
Brugia malayi Pre-SET motif family protein 0.0026 0.0208 0.0208
Echinococcus granulosus lamin 0.0023 0.0175 0.0174
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0011 0.004 0.0039

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 39.9 nM Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 39.9 nM Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 708 nM Displacement of [3H]Pirenzepine from M1 receptor in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 708 nM Displacement of [3H]Pirenzepine from M1 receptor in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 2130 nM Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 2130 nM Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 3780 nM Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain ChEMBL. 17034144
Ki (binding) = 3780 nM Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain ChEMBL. 17034144
Ratio Ki (binding) = 18 Selectivity for Sprague-Dawley rat DAT over rat M1 receptor ChEMBL. 17034144
Ratio Ki (binding) = 53 Selectivity for Sprague-Dawley rat DAT over NET ChEMBL. 17034144
Ratio Ki (binding) = 95 Selectivity for Sprague-Dawley rat DAT over SERT ChEMBL. 17034144

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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