Detailed information for compound 917351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.219 | Formula: C17H16Cl2FNO
  • H donors: 1 H acceptors: 0 LogP: 4.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)OC(c1ccc(c(c1)F)Cl)CC1CNC1
  • InChi: 1S/C17H16Cl2FNO/c18-13-2-1-3-14(8-13)22-17(6-11-9-21-10-11)12-4-5-15(19)16(20)7-12/h1-5,7-8,11,17,21H,6,9-10H2
  • InChiKey: YFFZLXAPKOKACC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni norepinephrine/norepinephrine 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
Brugia malayi Sodium:neurotransmitter symporter family protein 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
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
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 solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0162 0.0079
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.1552 0.2013
Echinococcus multilocularis Endonuclease G 0.0349 0.1892 0.1806
Echinococcus granulosus transcription factor btf3 0.0071 0.0231 0.0286
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Echinococcus multilocularis transferase 0.0091 0.0355 0.0252
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.0105 0.0053
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0162 0.0079
Loa Loa (eye worm) hypothetical protein 0.0581 0.3276 0.4492
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0349 0.1892 1
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0091 0.0355 0.0858
Treponema pallidum fructose-bisphosphate aldolase 0.0627 0.3554 1
Brugia malayi beta-NAC-like protein 0.0071 0.0231 0.0317
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0105 0.0144
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0174 0.1059
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0581 0.3276 0.4492
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.0431 0.0454
Schistosoma mansoni hypothetical protein 0.0193 0.0964 0.1195
Loa Loa (eye worm) hypothetical protein 0.0091 0.0355 0.0486
Plasmodium falciparum transporter, putative 0.005 0.0105 0.1696
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0231 0.0445
Echinococcus multilocularis serotonin transporter 0.0292 0.1552 0.1462
Trypanosoma cruzi transcription factor btf3, putative 0.0071 0.0231 0.1223
Echinococcus granulosus transferase 0.0091 0.0355 0.0513
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0231 0.0445
Loa Loa (eye worm) serotonin transporter b 0.0292 0.1552 0.2128
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0158
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.3205
Brugia malayi hypothetical protein 0.016 0.0761 0.1044
Loa Loa (eye worm) hypothetical protein 0.0091 0.0355 0.0486
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0174 0.0095
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.0431 0.0454
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.0224 0.0165
Trypanosoma cruzi endonuclease G, putative 0.0349 0.1892 1
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0105 0.0053
Entamoeba histolytica transcription factor BTF3, putative 0.0071 0.0231 0.0506
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Onchocerca volvulus GPI ethanolamine phosphate transferase 1 homolog 0.0091 0.0355 0.0347
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Onchocerca volvulus GPI ethanolamine phosphate transferase 3 homolog 0.0091 0.0355 0.0347
Echinococcus granulosus neuropeptide receptor A26 0.0953 0.5497 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0349 0.1892 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.1552 0.2128
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0144
Trypanosoma brucei endonuclease G, putative 0.0349 0.1892 1
Loa Loa (eye worm) hypothetical protein 0.0581 0.3276 0.4492
Brugia malayi Melibiase family protein 0.0069 0.0224 0.0307
Loa Loa (eye worm) hypothetical protein 0.016 0.0761 0.1044
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0231 0.0445
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0091 0.0355 0.0252
Mycobacterium ulcerans hypothetical protein 0.0091 0.0355 0.2164
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0152 0.0718 0.0852
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0162 0.0058
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.0431 0.0454
Onchocerca volvulus 0.0581 0.3276 0.4412
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0144
Brugia malayi hypothetical protein 0.0091 0.0355 0.0486
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.0105 0.0053
Loa Loa (eye worm) ICD-1 protein 0.0071 0.0231 0.0317
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0355 0.0486
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0091 0.0355 0.0347
Brugia malayi Cytochrome P450 family protein 0.0067 0.0212 0.029
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0091 0.0355 0.0858
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0105 0.0053
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0144
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0152 0.0718 0.0619
Schistosoma mansoni endonuclease related 0.0349 0.1892 0.2486
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0162 0.0079
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.5904
Schistosoma mansoni hypothetical protein 0.0193 0.0964 0.1195
Trypanosoma cruzi transcription factor btf3, putative 0.0071 0.0231 0.1223
Loa Loa (eye worm) hypothetical protein 0.0069 0.0224 0.0307
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0091 0.0355 0.0486
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0091 0.0355 0.0486
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.3205
Leishmania major basic transcription factor 3a, putative 0.0071 0.0231 0.1223
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.0105 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.0355 0.0486
Plasmodium falciparum basic transcription factor 3b, putative 0.0071 0.0231 0.5896
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.0105 0.0053
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0158
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.0224 0.0424
Brugia malayi endonuclease G, mitochondrial precursor 0.0349 0.1892 0.2594
Echinococcus granulosus serotonin transporter 0.0292 0.1552 0.2722
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0627 0.3554 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0091 0.0355 0.0252
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0581 0.3276 0.4412
Brugia malayi AEL166Cp 0.0091 0.0355 0.0486
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0091 0.0355 0.0252
Onchocerca volvulus Ectonucleotide pyrophosphatase\/phosphodiesterase family member 7 homolog 0.0091 0.0355 0.0347
Loa Loa (eye worm) hypothetical protein 0.0581 0.3276 0.4492
Echinococcus granulosus Endonuclease G 0.0349 0.1892 0.335
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Plasmodium falciparum amino acid transporter, putative 0.005 0.0105 0.1696
Onchocerca volvulus 0.016 0.0761 0.0913
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0104 0.0431 0.033
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0104 0.0431 0.0654
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.0212 0.029
Schistosoma mansoni hypothetical protein 0.0091 0.0355 0.0347
Echinococcus multilocularis neuropeptide receptor A26 0.0953 0.5497 0.5449
Onchocerca volvulus 0.1254 0.7294 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.1254 0.7294 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0307 0.1639 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0162 0.0222
Giardia lamblia Fructose-bisphosphate aldolase 0.0627 0.3554 1
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0162 0.0158
Schistosoma mansoni hypothetical protein 0.0091 0.0355 0.0347
Schistosoma mansoni transcription factor btf3 0.0071 0.0231 0.0176
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0091 0.0355 0.0252
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0627 0.3554 1
Plasmodium vivax amine transporter, putative 0.005 0.0105 0.1853
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0091 0.0355 0.0858
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0307 0.1639 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.3205
Echinococcus granulosus ectonucleotide 0.049 0.2731 0.4898
Echinococcus granulosus neuropeptide s receptor 0.0953 0.5497 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.0692 0.1136
Schistosoma mansoni hypothetical protein 0.1254 0.7294 1
Onchocerca volvulus 0.0581 0.3276 0.4412
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.0431 0.0454
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.3205
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.049 0.2731 0.4898
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0174 0.0535
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0349 0.1892 1
Brugia malayi jmjC domain containing protein 0.0059 0.0162 0.0222
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.5904
Brugia malayi acetyltransferase, GNAT family protein 0.0152 0.0718 0.0984
Echinococcus multilocularis geminin 0.0193 0.0964 0.0868
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0349 0.1892 1
Echinococcus multilocularis transcription factor btf3 0.0071 0.0231 0.0128
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0174 0.1059
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0104 0.0431 0.033
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Brugia malayi jmjC domain containing protein 0.0059 0.0162 0.0222
Plasmodium vivax basic transcription factor 3b, putative 0.0071 0.0231 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0581 0.3276 0.4412
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Toxoplasma gondii melibiase subfamily protein 0.0104 0.0431 0.1954
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0158
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0144
Trypanosoma cruzi endonuclease G, putative 0.0349 0.1892 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0174 0.0095
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0174 0.0179
Toxoplasma gondii hypothetical protein 0.005 0.0105 0.0158
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.5904
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0091 0.0355 0.1874
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0162 0.0058
Schistosoma mansoni hypothetical protein 0.0091 0.0355 0.0347
Brugia malayi hypothetical protein 0.005 0.0105 0.0144
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0174 0.0069
Entamoeba histolytica hypothetical protein 0.0071 0.0231 0.0506
Loa Loa (eye worm) hypothetical protein 0.005 0.0105 0.0144
Toxoplasma gondii NAC domain-containing protein 0.0071 0.0231 0.0853
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0091 0.0355 0.0513
Echinococcus multilocularis neuropeptide s receptor 0.0953 0.5497 0.5449
Loa Loa (eye worm) hypothetical protein 0.0292 0.1552 0.2128
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0307 0.1639 1
Trypanosoma brucei endonuclease G, putative 0.0349 0.1892 1
Brugia malayi hypothetical protein 0.0091 0.0355 0.0486
Loa Loa (eye worm) hypothetical protein 0.0292 0.1552 0.2128
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.1552 0.2128
Leishmania major endonuclease G, putative 0.0349 0.1892 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0581 0.3276 0.4412
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0162 0.0158
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.049 0.2731 0.2654
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0627 0.3554 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.0224 0.0165
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.1552 0.2013
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0581 0.3276 0.4412
Onchocerca volvulus 0.0292 0.1552 0.2013
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.3205
Echinococcus multilocularis ectonucleotide 0.049 0.2731 0.2654
Trypanosoma brucei transcription factor BTF3, putative 0.0071 0.0231 0.1223
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.3205
Trypanosoma brucei endonuclease G, putative 0.0349 0.1892 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0174 0.0917
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1254 0.7294 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.0105 0.0053
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0091 0.0355 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.5904
Loa Loa (eye worm) acetyltransferase 0.0152 0.0718 0.0984
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0091 0.0355 0.0513
Onchocerca volvulus GPI ethanolamine phosphate transferase 2 homolog 0.0091 0.0355 0.0347
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.1552 0.2128
Toxoplasma gondii hypothetical protein 0.005 0.0105 0.0158
Plasmodium vivax hypothetical protein, conserved 0.005 0.0105 0.1853
Loa Loa (eye worm) hypothetical protein 0.049 0.2731 0.3745
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0105 0.0144
Onchocerca volvulus Ectonucleotide pyrophosphatase\/phosphodiesterase family member 6 homolog 0.0091 0.0355 0.0347
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.1552 0.2128
Echinococcus granulosus geminin 0.0193 0.0964 0.1638
Leishmania major ethanolamine phosphotransferase, putative 0.0091 0.0355 0.1874
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0174 0.1059
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0581 0.3276 0.5904
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0091 0.0355 0.0252
Schistosoma mansoni hypothetical protein 0.0091 0.0355 0.0347

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
IC50 (binding) = 47.1 nM Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
IC50 (binding) = 82.5 nM Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
IC50 (ADMET) = 0.25 uM Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
IC50 (ADMET) = 0.53 uM Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
IC50 (ADMET) = 0.6 uM Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
IC50 (ADMET) = 1.1 uM Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
IC50 (ADMET) = 15 uM Inhibition of recombinant human CYP1A2 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
Inhibition (ADMET) = 3.3 % Inhibition of recombinant human CYP2C19 preincubated at 10 uM for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
Inhibition (ADMET) = 4.2 % Inhibition of recombinant human CYP2C9 preincubated at 10 uM for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
Inhibition (ADMET) = 7.9 % Inhibition of recombinant human CYP2D6 preincubated at 10 uM for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
Inhibition (ADMET) = 13 % Inhibition of recombinant human CYP3A4 preincubated at 10 uM for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
Inhibition (ADMET) = 40 % Inhibition of recombinant human CYP1A2 preincubated at 10 uM for 5 mins before fluorescent substrate addition by fluorescence assay ChEMBL. 24974340
Inhibition (binding) = 87 % Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells at 0.1 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 87 % Inhibition of DA reuptake at human DAT expressed in HEK293 cells at 0.1 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells at 0.1 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells at 10 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells at 10 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of DA reuptake at human DAT expressed in HEK293 cells at 10 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells at 1 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells at 1 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Inhibition (binding) = 100 % Inhibition of DA reuptake at human DAT expressed in HEK293 cells at 1 uM after 15 mins by fluorescence neurotransmitter transporter assay ChEMBL. 24974340
Stabilty (ADMET) = 57 % Stability in human liver microsomes assessed as compound remaining at 1 uM after 30 mins by LC/MS analysis ChEMBL. 24974340

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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