Detailed information for compound 1246178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.409 | Formula: C20H15FN2O2S
  • H donors: 1 H acceptors: 3 LogP: 4.11 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1c1ccc(cc1)c1nc2c([nH]1)cc(cc2)S(=O)(=O)C
  • InChi: 1S/C20H15FN2O2S/c1-26(24,25)15-10-11-18-19(12-15)23-20(22-18)14-8-6-13(7-9-14)16-4-2-3-5-17(16)21/h2-12H,1H3,(H,22,23)
  • InChiKey: OBNJEGKQRUDUQM-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 stearoyl-CoA desaturase (delta-9-desaturase) Starlite/ChEMBL References
Rattus norvegicus Fatty acid desaturase 1 Starlite/ChEMBL References
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References
Homo sapiens fatty acid desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum delta-5 fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania mexicana fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Schistosoma japonicum ko:K10226 fatty acid desaturase 2, putative Get druggable targets OG5_128446 All targets in OG5_128446
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major delta-5 fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_128446 All targets in OG5_128446
Candida albicans similar to Mucor rouxii delta(6)-desaturase which converts linoleic acid to Gamma-linolenic acid Get druggable targets OG5_128446 All targets in OG5_128446
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans similar to Mucor rouxii delta(6)-desaturase which converts linoleic acid to Gamma-linolenic acid Get druggable targets OG5_128446 All targets in OG5_128446
Brugia malayi Delta5 fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Leishmania braziliensis delta-5 fatty acid desaturase, putative Get druggable targets OG5_128446 All targets in OG5_128446
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) FAT-3 protein Get druggable targets OG5_128446 All targets in OG5_128446
Schistosoma mansoni fatty acid desaturase Get druggable targets OG5_128446 All targets in OG5_128446
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 1   447 aa 444 aa 22.1 %
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 1   447 aa 453 aa 22.5 %
Onchocerca volvulus Fatty acid desaturase 1   447 aa 460 aa 25.4 %
Dictyostelium discoideum delta 5 fatty acid desaturase Fatty acid desaturase 1   447 aa 447 aa 23.7 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0457 0.9309 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Echinococcus granulosus chromobox protein 1 0.007 0.1063 0.1142
Brugia malayi Fatty acid desaturase family protein 0.0042 0.0478 0.0497
Brugia malayi Bromodomain containing protein 0.0061 0.0874 0.0908
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0476 0.031
Loa Loa (eye worm) hypothetical protein 0.0096 0.1627 0.1691
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0909 0.0977
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0413 0.0246
Brugia malayi PHD-finger family protein 0.0022 0.0044 0.0046
Leishmania major stearic acid desaturase, putative 0.0247 0.4849 0.9547
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Mycobacterium ulcerans hypothetical protein 0.0043 0.0495 0.0076
Schistosoma mansoni hypothetical protein 0.0115 0.2025 0.2176
Echinococcus granulosus transient receptor potential gamma protein 0.0096 0.1627 0.1748
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0199 0.3809 0.4092
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0909 0.9826
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Loa Loa (eye worm) hypothetical protein 0.0022 0.0044 0.0046
Trypanosoma brucei delta-4 fatty acid desaturase 0.0042 0.0478 0.0987
Loa Loa (eye worm) fatty acid desaturase 0.0042 0.0478 0.0497
Brugia malayi PHD-finger family protein 0.0061 0.0874 0.0908
Echinococcus granulosus Fatty acid desaturase type 1 0.0042 0.0478 0.0514
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.043 0.8737 0.9078
Loa Loa (eye worm) hypothetical protein 0.0061 0.0874 0.0908
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0909 0.0977
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.108 0.116
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0935 0.1005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1599 0.1718
Leishmania major fatty acid desaturase, putative 0.0042 0.0478 0.0942
Echinococcus multilocularis lysine specific demethylase 5A 0.0073 0.1145 0.123
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0042 0.0478 0.5169
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0042 0.0478 0.0987
Echinococcus multilocularis Protein lozenge 0.0059 0.0843 0.0906
Schistosoma mansoni transient receptor potential channel 0.0064 0.0935 0.1005
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0042 0.0478 0.0942
Toxoplasma gondii PHD-finger domain-containing protein 0.0061 0.0874 0.944
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.1599 0.1661
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0042 0.0478 0.0987
Treponema pallidum fructose-bisphosphate aldolase 0.0292 0.5792 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0266 0.0277
Onchocerca volvulus 0.0259 0.5095 0.4977
Loa Loa (eye worm) hypothetical protein 0.006 0.0867 0.0901
Echinococcus granulosus geminin 0.0198 0.3797 0.4079
Loa Loa (eye worm) hypothetical protein 0.0115 0.2025 0.2104
Schistosoma mansoni lozenge 0.0059 0.0843 0.0906
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0909 0.0977
Echinococcus multilocularis PHD finger protein rhinoceros 0.0061 0.0874 0.0939
Trypanosoma cruzi fatty acid desaturase, putative 0.0042 0.0478 0.0987
Echinococcus granulosus PHD finger protein rhinoceros 0.0061 0.0874 0.0939
Schistosoma mansoni transient receptor potential channel 0.0096 0.1627 0.1748
Plasmodium vivax hypothetical protein, conserved 0.0061 0.0874 0.2219
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0042 0.0478 0.0987
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0053 0.0714 0.0767
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0053 0.0714 0.0767
Loa Loa (eye worm) jmjC domain-containing protein 0.0125 0.2247 0.2335
Trichomonas vaginalis set domain proteins, putative 0.049 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0053 0.0714 0.0742
Echinococcus multilocularis chromobox protein 1 0.007 0.1063 0.1142
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0042 0.0478 0.0514
Schistosoma mansoni fatty acid desaturase 0.0259 0.5095 0.5473
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0413 0.0246
Leishmania major delta-12 fatty acid desaturase 0.0042 0.0478 0.0942
Onchocerca volvulus 0.0032 0.0266 0.0033
Echinococcus multilocularis dnaJ subfamily B 0.0457 0.9309 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0168 0.3155 0.3278
Echinococcus multilocularis peregrin 0.0061 0.0874 0.0939
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0199 0.3809 0.4092
Loa Loa (eye worm) hypothetical protein 0.0472 0.9625 1
Brugia malayi Heterochromatin protein 1 0.007 0.1063 0.1105
Brugia malayi chromobox protein homolog 3 0.0039 0.0413 0.0429
Onchocerca volvulus 0.0074 0.1152 0.094
Schistosoma mansoni transient receptor potential channel 0.0064 0.0935 0.1005
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0042 0.0478 0.0514
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0205 0.3938 1
Brugia malayi F/Y-rich N-terminus family protein 0.0032 0.0262 0.0272
Schistosoma mansoni chromobox protein 0.007 0.1063 0.1142
Toxoplasma gondii PHD-finger domain-containing protein 0.002 0.0005 0.0057
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.2616 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Schistosoma mansoni jumonji/arid domain-containing protein 0.0075 0.1184 0.1272
Loa Loa (eye worm) jmjC domain-containing protein 0.0075 0.1184 0.123
Schistosoma mansoni hypothetical protein 0.0198 0.3797 0.4079
Loa Loa (eye worm) hypothetical protein 0.0033 0.0276 0.0286
Echinococcus granulosus transient receptor potential ion channel A 0.0093 0.1559 0.1675
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Schistosoma mansoni hypothetical protein 0.0053 0.0714 0.0767
Loa Loa (eye worm) hypothetical protein 0.0258 0.5078 0.5276
Loa Loa (eye worm) FAT-3 protein 0.0258 0.5078 0.5276
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0909 0.0977
Brugia malayi jmjC domain containing protein 0.0199 0.3809 0.3957
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0909 0.0977
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0846 0.0909
Plasmodium falciparum phd finger protein, putative 0.0061 0.0874 0.2219
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.2616 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0909 0.0977
Toxoplasma gondii PHD-finger domain-containing protein 0.0061 0.0874 0.944
Schistosoma mansoni cpg binding protein 0.0034 0.0305 0.0328
Schistosoma mansoni hypothetical protein 0.0053 0.0714 0.0767
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.2616 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.003 0.0223 0.024
Echinococcus multilocularis GPCR, family 2 0.0053 0.0714 0.0767
Loa Loa (eye worm) acyl-CoA desaturase 0.0205 0.3938 0.4091
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.002 0.0005 0.0011
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0043 0.0495 0.102
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0935 0.1005
Plasmodium falciparum stearoyl-CoA desaturase 0.0205 0.3938 1
Plasmodium vivax hypothetical protein, conserved 0.0022 0.0047 0.0119
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0053 0.0714 0.0767
Brugia malayi hypothetical protein 0.0472 0.9625 1
Loa Loa (eye worm) fatty acid desaturase 0.0042 0.0478 0.0497
Onchocerca volvulus 0.0247 0.4832 0.4709
Trichomonas vaginalis chromobox protein, putative 0.007 0.1063 0.0908
Leishmania major delta-5 fatty acid desaturase 0.0258 0.5078 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0714 0.0742
Schistosoma mansoni jumonji/arid domain-containing protein 0.0075 0.1184 0.1272
Brugia malayi Pre-SET motif family protein 0.043 0.8737 0.9078
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.5792 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0168 0.3155 0.3278
Echinococcus granulosus GPCR family 2 0.0053 0.0714 0.0767
Onchocerca volvulus 0.0472 0.9625 0.9616
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0042 0.0478 0.0942
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.3954 0.8155
Onchocerca volvulus Alhambra homolog 0.0061 0.0874 0.0655
Schistosoma mansoni hypothetical protein 0.0053 0.0714 0.0767
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.0925 1
Echinococcus multilocularis geminin 0.0198 0.3797 0.4079
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0042 0.0478 0.0987
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.0344 0.0369
Schistosoma mansoni chromobox protein 0.007 0.1063 0.1142
Leishmania major delta-4 fatty acid desaturase 0.0042 0.0478 0.0942
Echinococcus multilocularis transient receptor potential gamma protein 0.0096 0.1627 0.1748
Echinococcus granulosus lysine specific demethylase 5A 0.0075 0.1184 0.1272
Brugia malayi jmjC domain containing protein 0.0075 0.1184 0.123
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0476 0.031
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.0344 0.0369
Schistosoma mansoni cpg binding protein 0.0034 0.0305 0.0328
Brugia malayi Delta5 fatty acid desaturase 0.0258 0.5078 0.5276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Brugia malayi latrophilin 2 splice variant baaae 0.0115 0.2025 0.2104
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0022 0.0047 0.0119
Loa Loa (eye worm) latrophilin receptor protein 2 0.0053 0.0714 0.0742
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0074 0.1152 0.1237
Echinococcus granulosus peregrin 0.0061 0.0874 0.0939
Leishmania major delta-6 fatty acid desaturase 0.0043 0.0495 0.0974
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.0039 0.0042
Mycobacterium tuberculosis Probable conserved membrane protein 0.0043 0.0495 0.0076
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0043 0.0495 0.102
Loa Loa (eye worm) hypothetical protein 0.0036 0.0344 0.0357
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.0039 0.0042
Onchocerca volvulus 0.0247 0.4832 0.4709
Trichomonas vaginalis chromobox protein, putative 0.007 0.1063 0.0908
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1599 0.1718
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0413 0.0184
Loa Loa (eye worm) hypothetical protein 0.0031 0.0234 0.0243
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.002 0.0005 0.0011
Trypanosoma cruzi fatty acid desaturase, putative 0.0205 0.3954 0.8155
Loa Loa (eye worm) hypothetical protein 0.0168 0.3155 0.3278
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0061 0.0874 0.0939
Brugia malayi CXXC zinc finger family protein 0.0032 0.0266 0.0277
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.5792 0.5
Echinococcus multilocularis cpg binding protein 0.0034 0.0305 0.0328
Plasmodium vivax SET domain protein, putative 0.0062 0.0909 0.2309
Loa Loa (eye worm) runx1 0.0059 0.0843 0.0876
Echinococcus granulosus dnaJ subfamily B 0.0457 0.9309 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0042 0.0478 0.0987
Schistosoma mansoni jumonji domain containing protein 0.0158 0.294 0.3159
Trypanosoma cruzi fatty acid desaturase, putative 0.0247 0.4849 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0042 0.0478 0.0987
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0042 0.0478 0.0514
Brugia malayi Pre-SET motif family protein 0.0062 0.0909 0.0945
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1599 0.1718
Echinococcus granulosus chromobox protein 1 0.007 0.1063 0.1142
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0042 0.0478 0.0942
Trypanosoma brucei fatty acid desaturase, putative 0.0247 0.4849 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1599 0.1718
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0935 0.1005
Brugia malayi Latrophilin receptor protein 2 0.0053 0.0714 0.0742
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0476 0.0248
Echinococcus multilocularis jumonji domain containing protein 0.0084 0.1379 0.1481
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0042 0.0478 0.0942
Brugia malayi Fatty acid desaturase family protein 0.0042 0.0478 0.0497
Schistosoma mansoni hypothetical protein 0.0198 0.3797 0.4079
Echinococcus granulosus cpg binding protein 0.0034 0.0305 0.0328
Loa Loa (eye worm) hypothetical protein 0.0039 0.0413 0.0429
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0053 0.0714 0.0767
Leishmania major fatty acid desaturase, putative 0.0042 0.0478 0.0942
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 0.5792 1
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.002 0.0005 0.0057
Loa Loa (eye worm) PHD-finger family protein 0.0061 0.0874 0.0908
Loa Loa (eye worm) hypothetical protein 0.0472 0.9625 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1599 0.1718
Schistosoma mansoni hypothetical protein 0.0053 0.0714 0.0767
Schistosoma mansoni hypothetical protein 0.002 0.0005 0.0006
Brugia malayi Transient-receptor-potential like protein 0.0036 0.0344 0.0357
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.1599 0.1661
Loa Loa (eye worm) hypothetical protein 0.0104 0.1795 0.1865
Schistosoma mansoni transient receptor potential channel 4 0.0096 0.1627 0.1748
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0042 0.0478 0.0514
Echinococcus multilocularis transient receptor potential ion channel A 0.0093 0.1559 0.1675
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1599 0.1718
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.1063 0.1105
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.5792 0.5718
Brugia malayi AF-10 protein 0.002 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0062 0.0909 0.0945
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0935 0.1005
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0168 0.3155 0.3278
Echinococcus multilocularis chromobox protein 1 0.007 0.1063 0.1142
Leishmania major fatty-acid desaturase, putative 0.0247 0.4849 0.9547
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1599 0.1718
Schistosoma mansoni hypothetical protein 0.0061 0.0874 0.0939
Schistosoma mansoni cpg binding protein 0.0032 0.0266 0.0286
Loa Loa (eye worm) hypothetical protein 0.0216 0.4184 0.4347
Brugia malayi acyl-CoA desaturase 0.0205 0.3938 0.4091
Echinococcus granulosus jumonji domain containing protein 0.0084 0.1379 0.1481

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 8 uM.hr AUC in C57BL/6 mouse plasma at 10 mg/kg, po or 2 mg/kg, iv ChEMBL. 20933412
CL (ADMET) = 20 ml/min.kg Plasma clearance in C57BL/6 mouse at 10 mg/kg, po or 2 mg/kg, iv ChEMBL. 20933412
Cp (ADMET) = 6.5 uM Drug level in high sucrose/fat free diet fed C57BL/6 mouse plasma at 30 mg/kg, po after 3 hrs post dose ChEMBL. 20933412
Cp (ADMET) = 13.2 uM Drug level in high sucrose/fat free diet fed C57BL/6 mouse plasma at 100 mg/kg, po after 3 hrs post dose ChEMBL. 20933412
Drug uptake (ADMET) = 10.1 uM Drug level in high sucrose/fat free diet fed C57BL/6 mouse liver at 30 mg/kg, po after 3 hrs post dose ChEMBL. 20933412
Drug uptake (ADMET) = 31.9 uM Drug level in high sucrose/fat free diet fed C57BL/6 mouse liver at 100 mg/kg, po after 3 hrs post dose ChEMBL. 20933412
F (ADMET) = 39 % Oral bioavailability in C57BL/6 mouse at 10 mg/kg, po ChEMBL. 20933412
IC50 (binding) = 27 nM Inhibition of human SCD1 ChEMBL. 20933412
IC50 (binding) = 65 nM Inhibition of rat SCD1 ChEMBL. 20933412
IC50 (binding) = 1325 nM Inhibition of Delta(5) fatty acid desaturase in human HepG2 cells ChEMBL. 20933412
IC50 (binding) = 5169 nM Inhibition of Delta(5) fatty acid desaturase in freshly isolated rat hepatocytes ChEMBL. 20933412
IC50 (binding) > 20000 nM Inhibition of human SCD5 ChEMBL. 20933412
IC50 (binding) > 50000 nM Inhibition of rat Delta(5) fatty acid desaturase by cell based assay ChEMBL. 20933412
Inhibition (functional) = 36 % Inhibition of SCD activity in high sucrose/fat free diet fed C57BL/6 mouse assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid at 30 mg/kg, po ChEMBL. 20933412
Inhibition (functional) = 78 % Inhibition of SCD activity in high sucrose/fat free diet fed C57BL/6 mouse assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid at 100 mg/kg, po ChEMBL. 20933412
T1/2 (ADMET) = 0.7 hr Distribution half life in C57BL/6 mouse at 10 mg/kg, po or 2 mg/kg, iv ChEMBL. 20933412
T1/2 (ADMET) = 35.5 hr Terminal half life in C57BL/6 mouse at 10 mg/kg, po or 2 mg/kg, iv ChEMBL. 20933412
Vdss (ADMET) = 2.9 L/Kg Volume of distribution at steady state in C57BL/6 mouse at 10 mg/kg, po or 2 mg/kg, iv ChEMBL. 20933412

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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